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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/crRNA-1932960a/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/crRNA-1932960a/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((....))))).....................((((((....))))))_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 45, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 44, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 43, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_DIST_RNA) chem. 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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_DIST_RNA) chem. 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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_DIST_RNA) chem. 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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (S_DIST_RNA) chem. 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: 153.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 153.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 369.965 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -452.592287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.592287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.117937 (E_RNA) where: Base-Base interactions energy: -286.035 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.266 local terms energy: -171.816806 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 5.526 (S_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: -333.059179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898611 (E_RNA) where: Base-Base interactions energy: -193.186 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.075 local terms energy: -144.638017 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. 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: -346.586297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.586297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.329017 (E_RNA) where: Base-Base interactions energy: -212.096 where: short stacking energy: -81.014 Base-Backbone interact. energy: 3.829 local terms energy: -139.061630 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -15.623 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -406.664828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.664828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.938989 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -106.140 Base-Backbone interact. energy: 1.788 local terms energy: -156.268737 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 3.274 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -354.675796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.675796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.111760 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -88.285 Base-Backbone interact. energy: -0.546 local terms energy: -145.723243 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 1.436 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -302.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178094 (E_RNA) where: Base-Base interactions energy: -173.505 where: short stacking energy: -77.547 Base-Backbone interact. energy: -0.436 local terms energy: -130.237669 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 1.830 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -284.222492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.222492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.818659 (E_RNA) where: Base-Base interactions energy: -165.717 where: short stacking energy: -71.444 Base-Backbone interact. energy: -1.316 local terms energy: -124.786154 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. 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: -255.023571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.023571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.804400 (E_RNA) where: Base-Base interactions energy: -136.118 where: short stacking energy: -58.557 Base-Backbone interact. energy: 0.752 local terms energy: -128.437808 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. 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: -338.805849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.805849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269198 (E_RNA) where: Base-Base interactions energy: -211.121 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.826 local terms energy: -127.322235 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -17.953 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -291.421765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.421765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.585936 (E_RNA) where: Base-Base interactions energy: -175.024 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.667 local terms energy: -116.895013 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -18.471 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -473.387492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.818205 (E_RNA) where: Base-Base interactions energy: -296.713 where: short stacking energy: -128.054 Base-Backbone interact. energy: -2.916 local terms energy: -175.188746 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 1.431 (S_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: -414.732754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.732754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.828389 (E_RNA) where: Base-Base interactions energy: -261.248 where: short stacking energy: -115.041 Base-Backbone interact. energy: -1.338 local terms energy: -152.241857 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -27.679 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -375.769115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.769115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.008641 (E_RNA) where: Base-Base interactions energy: -233.079 where: short stacking energy: -91.165 Base-Backbone interact. energy: -0.063 local terms energy: -142.866364 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -11.801 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -434.501359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.501359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.110265 (E_RNA) where: Base-Base interactions energy: -278.752 where: short stacking energy: -113.546 Base-Backbone interact. energy: 5.180 local terms energy: -162.538460 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -403.464346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.464346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.735685 (E_RNA) where: Base-Base interactions energy: -276.241 where: short stacking energy: -100.997 Base-Backbone interact. energy: 2.159 local terms energy: -129.653227 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -15.060 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: 3 Temperature: 1.150000 Total energy: -394.470606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.470606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.921967 (E_RNA) where: Base-Base interactions energy: -243.306 where: short stacking energy: -95.746 Base-Backbone interact. energy: -0.259 local terms energy: -151.356741 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -367.537239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.537239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.301746 (E_RNA) where: Base-Base interactions energy: -220.904 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.218 local terms energy: -147.179307 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.765 (S_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: 3 Temperature: 1.250000 Total energy: -370.530575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.530575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739195 (E_RNA) where: Base-Base interactions energy: -234.635 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.133 local terms energy: -135.971297 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -26.790 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: 3 Temperature: 1.300000 Total energy: -351.532895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.532895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.660806 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.665 local terms energy: -125.178480 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -22.781 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -348.144723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.144723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.677634 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -99.157 Base-Backbone interact. energy: 0.114 local terms energy: -119.827591 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -21.328 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -458.965609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.965609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.915653 (E_RNA) where: Base-Base interactions energy: -287.380 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.101 local terms energy: -172.434023 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.950 (S_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: -431.265698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.265698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.336623 (E_RNA) where: Base-Base interactions energy: -265.600 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.373 local terms energy: -165.363577 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -22.961 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -461.027946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191767 (E_RNA) where: Base-Base interactions energy: -296.759 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.899 local terms energy: -165.534033 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -399.196872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.196872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.049996 (E_RNA) where: Base-Base interactions energy: -264.521 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.202 local terms energy: -139.326926 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 4.853 (S_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: 4 Temperature: 1.100000 Total energy: -392.740723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.190826 (E_RNA) where: Base-Base interactions energy: -232.845 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.408 local terms energy: -159.937280 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -27.557 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -391.232924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.232924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.128203 (E_RNA) where: Base-Base interactions energy: -229.176 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.627 local terms energy: -162.324648 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -29.245 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -389.575263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.575263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835056 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.741 local terms energy: -132.739432 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -18.941 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -382.059577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.302122 (E_RNA) where: Base-Base interactions energy: -249.195 where: short stacking energy: -103.034 Base-Backbone interact. energy: 5.978 local terms energy: -139.084645 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -16.309 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -351.019019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.019019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.337689 (E_RNA) where: Base-Base interactions energy: -227.783 where: short stacking energy: -85.245 Base-Backbone interact. energy: 1.725 local terms energy: -125.279339 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -11.215 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -367.074957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.074957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.323755 (E_RNA) where: Base-Base interactions energy: -222.338 where: short stacking energy: -89.813 Base-Backbone interact. energy: -1.059 local terms energy: -143.927566 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -16.367 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -478.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.406622 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -113.573 Base-Backbone interact. energy: 0.335 local terms energy: -167.193664 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -33.212 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -480.491861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.768771 (E_RNA) where: Base-Base interactions energy: -312.702 where: short stacking energy: -123.750 Base-Backbone interact. energy: 0.600 local terms energy: -168.667306 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -33.489 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -439.138383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.261501 (E_RNA) where: Base-Base interactions energy: -270.265 where: short stacking energy: -116.729 Base-Backbone interact. energy: -0.682 local terms energy: -168.314348 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -33.637 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.196018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.196018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953578 (E_RNA) where: Base-Base interactions energy: -251.470 where: short stacking energy: -111.011 Base-Backbone interact. energy: -1.411 local terms energy: -179.072073 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -31.216 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -397.634975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.634975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.465930 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.702 local terms energy: -145.913399 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -399.081565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.081565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.459814 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -108.183 Base-Backbone interact. energy: 0.575 local terms energy: -147.088707 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -23.460 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -352.444010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.057486 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -82.161 Base-Backbone interact. energy: 0.504 local terms energy: -139.962051 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -15.492 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -399.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.232820 (E_RNA) where: Base-Base interactions energy: -245.867 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.486 local terms energy: -152.879187 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.796 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -355.470577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.470577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.735329 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -89.727 Base-Backbone interact. energy: -1.174 local terms energy: -130.896784 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -14.637 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -375.140445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.328776 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -109.931 Base-Backbone interact. energy: 1.125 local terms energy: -123.178991 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -2.749 tors. eta vs tors. theta energy: -27.530 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -514.197671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.373856 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -127.390 Base-Backbone interact. energy: -0.385 local terms energy: -173.952484 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -33.878 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -443.418564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.366797 (E_RNA) where: Base-Base interactions energy: -290.283 where: short stacking energy: -120.116 Base-Backbone interact. energy: 0.479 local terms energy: -157.562825 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -448.264831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.264831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.416876 (E_RNA) where: Base-Base interactions energy: -282.654 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.255 local terms energy: -165.507691 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -36.733 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -448.073985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.073985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251293 (E_RNA) where: Base-Base interactions energy: -284.495 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.670 local terms energy: -163.086852 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -28.823 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -448.595400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.079195 (E_RNA) where: Base-Base interactions energy: -272.101 where: short stacking energy: -116.931 Base-Backbone interact. energy: 1.121 local terms energy: -178.099395 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -33.886 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -391.475131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.475131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.922548 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -104.081 Base-Backbone interact. energy: -1.366 local terms energy: -142.229155 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 4.447 (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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -383.715358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.715358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.755118 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.461 local terms energy: -150.942405 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -20.335 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -332.906407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.906407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.438141 (E_RNA) where: Base-Base interactions energy: -206.427 where: short stacking energy: -79.813 Base-Backbone interact. energy: -1.652 local terms energy: -125.359983 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -11.116 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -377.083877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.430994 (E_RNA) where: Base-Base interactions energy: -226.900 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.609 local terms energy: -149.921763 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -32.232 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -355.389841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.389841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.308951 (E_RNA) where: Base-Base interactions energy: -226.021 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.513 local terms energy: -129.775660 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -22.874 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -542.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310710 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -147.418 Base-Backbone interact. energy: 1.707 local terms energy: -170.418742 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.710 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: 7 Temperature: 0.950000 Total energy: -478.434385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.434385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726508 (E_RNA) where: Base-Base interactions energy: -300.356 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.835 local terms energy: -177.535330 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.619 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -411.331688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.331688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.094056 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.296 local terms energy: -159.898383 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 3.762 (S_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: 7 Temperature: 1.050000 Total energy: -453.660198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155400 (E_RNA) where: Base-Base interactions energy: -279.963 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.165 local terms energy: -174.027298 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -36.555 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: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -452.315761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562831 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -121.043 Base-Backbone interact. energy: -0.468 local terms energy: -168.399395 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -36.934 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -406.697620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.697620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.776251 (E_RNA) where: Base-Base interactions energy: -244.222 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.324 local terms energy: -162.230226 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -29.724 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -389.176717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.541192 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -109.011 Base-Backbone interact. energy: 0.104 local terms energy: -136.322931 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -26.428 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -399.647284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.046926 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.624 local terms energy: -149.526408 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -29.940 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -345.341311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512743 (E_RNA) where: Base-Base interactions energy: -224.391 where: short stacking energy: -95.083 Base-Backbone interact. energy: -1.323 local terms energy: -119.798018 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -24.145 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -348.865076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.865076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.142324 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -90.456 Base-Backbone interact. energy: 1.665 local terms energy: -134.386672 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -19.860 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -536.650687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.650687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.014658 (E_RNA) where: Base-Base interactions energy: -364.368 where: short stacking energy: -138.344 Base-Backbone interact. energy: 0.380 local terms energy: -173.027317 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -34.184 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -500.902973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.923222 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.805 local terms energy: -175.837532 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -39.347 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -466.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848783 (E_RNA) where: Base-Base interactions energy: -303.004 where: short stacking energy: -130.323 Base-Backbone interact. energy: 0.377 local terms energy: -164.221237 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -33.560 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -407.403361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.403361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.158456 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.049 local terms energy: -159.071080 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 1.755 (S_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: -425.958863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.495419 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.580 local terms energy: -155.012587 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -27.658 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -406.137930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.305528 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.995 local terms energy: -130.469873 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -28.357 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -369.362986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.362986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.438976 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -95.744 Base-Backbone interact. energy: -1.051 local terms energy: -142.758507 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -28.024 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -369.538159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904443 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -102.922 Base-Backbone interact. energy: 0.047 local terms energy: -134.672206 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -23.387 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -377.551290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.551290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.610407 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -102.660 Base-Backbone interact. energy: -2.133 local terms energy: -125.443266 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -22.792 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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -347.508073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.508073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.134040 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.006 local terms energy: -125.936906 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -17.388 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -543.698575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885919 (E_RNA) where: Base-Base interactions energy: -367.267 where: short stacking energy: -128.329 Base-Backbone interact. energy: 0.336 local terms energy: -176.954795 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -40.050 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -506.290445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.290445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.302238 (E_RNA) where: Base-Base interactions energy: -320.505 where: short stacking energy: -142.166 Base-Backbone interact. energy: 1.062 local terms energy: -186.859945 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -46.668 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -471.421739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.421739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.547579 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.419 local terms energy: -173.317572 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.406 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -471.598499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.598499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014742 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -119.384 Base-Backbone interact. energy: -1.091 local terms energy: -164.727967 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -30.721 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -389.361929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.361929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.806231 (E_RNA) where: Base-Base interactions energy: -244.823 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.818 local terms energy: -147.165513 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. 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: -467.276343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.276343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.310452 (E_RNA) where: Base-Base interactions energy: -302.712 where: short stacking energy: -119.217 Base-Backbone interact. energy: -2.783 local terms energy: -161.815674 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -26.112 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.948446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.948446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.347474 (E_RNA) where: Base-Base interactions energy: -266.137 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.149 local terms energy: -151.061363 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -27.363 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -377.456703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.456703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.693032 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -95.339 Base-Backbone interact. energy: -0.185 local terms energy: -146.922811 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -23.380 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -354.988799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.988799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.212584 (E_RNA) where: Base-Base interactions energy: -221.612 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.651 local terms energy: -132.949022 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -15.079 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -358.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.224387 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.381 local terms energy: -135.076233 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -19.466 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -550.022969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071835 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -141.264 Base-Backbone interact. energy: -1.978 local terms energy: -179.780560 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -42.784 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: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -521.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228401 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.205 local terms energy: -180.433922 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.452 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: 10 Temperature: 1.000000 Total energy: -502.582197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723068 (E_RNA) where: Base-Base interactions energy: -317.085 where: short stacking energy: -137.148 Base-Backbone interact. energy: -1.795 local terms energy: -183.843794 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -41.538 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -485.018044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055173 (E_RNA) where: Base-Base interactions energy: -319.245 where: short stacking energy: -135.323 Base-Backbone interact. energy: -0.718 local terms energy: -165.092602 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -37.443 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: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -476.809705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.044200 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.598 local terms energy: -164.482980 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -31.406 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -380.758575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.707005 (E_RNA) where: Base-Base interactions energy: -240.844 where: short stacking energy: -89.512 Base-Backbone interact. energy: 0.074 local terms energy: -140.936951 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -377.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024412 (E_RNA) where: Base-Base interactions energy: -240.123 where: short stacking energy: -105.463 Base-Backbone interact. energy: -1.943 local terms energy: -135.958459 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -20.603 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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -425.425215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.425215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507967 (E_RNA) where: Base-Base interactions energy: -293.228 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.741 local terms energy: -131.539038 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -32.892 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: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -354.013052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.013052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.092763 (E_RNA) where: Base-Base interactions energy: -229.889 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.893 local terms energy: -123.310458 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -18.928 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: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -367.470297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.470297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.706844 (E_RNA) where: Base-Base interactions energy: -226.124 where: short stacking energy: -91.003 Base-Backbone interact. energy: -2.791 local terms energy: -138.791927 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -16.763 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -565.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001207 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -145.759 Base-Backbone interact. energy: -1.995 local terms energy: -162.982616 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.417 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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157342 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.222 local terms energy: -185.094583 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.128 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: 11 Temperature: 1.000000 Total energy: -492.899704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210353 (E_RNA) where: Base-Base interactions energy: -319.523 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.245 local terms energy: -173.442643 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -37.876 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -496.234943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.234943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540172 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.177 local terms energy: -166.976228 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.365 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -501.362692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.362692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.051118 (E_RNA) where: Base-Base interactions energy: -315.201 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.492 local terms energy: -186.358662 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -44.705 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -392.042682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.042682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.712696 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -97.887 Base-Backbone interact. energy: -2.770 local terms energy: -146.891836 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -16.933 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -327.179126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.179126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.040157 (E_RNA) where: Base-Base interactions energy: -206.963 where: short stacking energy: -90.539 Base-Backbone interact. energy: 0.106 local terms energy: -125.182900 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 4.861 (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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -370.173868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.320874 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -90.908 Base-Backbone interact. energy: -0.426 local terms energy: -142.339356 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -26.229 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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -373.127469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.127469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744674 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.328 local terms energy: -125.037648 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -352.784843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.784843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.834792 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -93.911 Base-Backbone interact. energy: -0.102 local terms energy: -126.192963 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -16.503 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -576.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636781 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -141.362 Base-Backbone interact. energy: -1.961 local terms energy: -175.146551 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -38.174 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: 12 Temperature: 0.950000 Total energy: -518.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.623076 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.275 local terms energy: -174.338739 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -41.191 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: 12 Temperature: 1.000000 Total energy: -493.936638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.936638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119089 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.796 local terms energy: -167.902842 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -35.476 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: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -503.939536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.939536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381821 (E_RNA) where: Base-Base interactions energy: -322.789 where: short stacking energy: -136.941 Base-Backbone interact. energy: -0.910 local terms energy: -180.683299 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -43.008 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -503.373977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.451532 (E_RNA) where: Base-Base interactions energy: -330.958 where: short stacking energy: -129.705 Base-Backbone interact. energy: -2.344 local terms energy: -170.149490 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.020 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -436.963749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.963749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.060678 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -116.009 Base-Backbone interact. energy: -1.367 local terms energy: -147.761027 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -35.086 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -387.941504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.941504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.336573 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.658 local terms energy: -141.540745 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -22.376 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: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -348.351936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.351936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.530237 (E_RNA) where: Base-Base interactions energy: -217.678 where: short stacking energy: -82.680 Base-Backbone interact. energy: -0.646 local terms energy: -130.205493 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -19.163 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: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -370.928408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.928408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283716 (E_RNA) where: Base-Base interactions energy: -233.758 where: short stacking energy: -93.977 Base-Backbone interact. energy: 1.237 local terms energy: -138.763030 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -14.883 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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -355.719106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.953094 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.439 local terms energy: -136.195645 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -19.339 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -576.100109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100109 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -145.742 Base-Backbone interact. energy: 2.660 local terms energy: -169.656657 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -528.502696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.502696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114378 (E_RNA) where: Base-Base interactions energy: -343.021 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.165 local terms energy: -185.928513 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -40.539 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: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -523.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.639619 (E_RNA) where: Base-Base interactions energy: -345.634 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.579 local terms energy: -177.426708 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -41.745 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -479.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572825 (E_RNA) where: Base-Base interactions energy: -305.939 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.828 local terms energy: -172.805518 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -34.230 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -495.081262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.081262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.267028 (E_RNA) where: Base-Base interactions energy: -325.458 where: short stacking energy: -133.624 Base-Backbone interact. energy: -1.277 local terms energy: -168.531577 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -39.038 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -424.655500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.655500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.138684 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -101.339 Base-Backbone interact. energy: -0.155 local terms energy: -163.018551 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -30.998 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -430.865004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.865004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.044512 (E_RNA) where: Base-Base interactions energy: -272.332 where: short stacking energy: -111.661 Base-Backbone interact. energy: -1.632 local terms energy: -157.080524 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -26.868 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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -362.217056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.217056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.374655 (E_RNA) where: Base-Base interactions energy: -222.598 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.494 local terms energy: -139.282994 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -26.178 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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -383.180586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.180586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631858 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.688 local terms energy: -124.895947 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.451 (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: 13 Temperature: 1.350000 Total energy: -334.695817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.695817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983279 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -86.958 Base-Backbone interact. energy: 0.008 local terms energy: -117.567993 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -14.488 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -555.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076111 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.827 local terms energy: -171.653399 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -41.544 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -533.132837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.447485 (E_RNA) where: Base-Base interactions energy: -355.386 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.221 local terms energy: -177.839979 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -43.510 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -502.491763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828591 (E_RNA) where: Base-Base interactions energy: -327.912 where: short stacking energy: -150.549 Base-Backbone interact. energy: 1.386 local terms energy: -176.302431 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.107 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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -524.385240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.385240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.500632 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.893 local terms energy: -177.252866 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -40.015 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -501.731402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.731402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902265 (E_RNA) where: Base-Base interactions energy: -341.408 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.324 local terms energy: -160.169342 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -45.670 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -392.514054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.764033 (E_RNA) where: Base-Base interactions energy: -249.505 where: short stacking energy: -99.881 Base-Backbone interact. energy: 0.868 local terms energy: -144.127289 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -23.593 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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -382.782811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.782811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.866394 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -104.136 Base-Backbone interact. energy: -0.235 local terms energy: -134.923706 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.243 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -387.728784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.170184 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -107.943 Base-Backbone interact. energy: 0.189 local terms energy: -130.777826 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -17.947 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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -356.285042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.285042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.668762 (E_RNA) where: Base-Base interactions energy: -220.654 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.687 local terms energy: -135.327337 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -17.906 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: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -362.672311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.672311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746876 (E_RNA) where: Base-Base interactions energy: -220.674 where: short stacking energy: -86.869 Base-Backbone interact. energy: 0.138 local terms energy: -142.210575 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -21.853 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -561.672973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722140 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -146.709 Base-Backbone interact. energy: 0.609 local terms energy: -172.033350 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -35.736 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: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.282135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356998 (E_RNA) where: Base-Base interactions energy: -349.385 where: short stacking energy: -125.070 Base-Backbone interact. energy: -1.052 local terms energy: -175.919226 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.311 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -488.491557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.491557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.571784 (E_RNA) where: Base-Base interactions energy: -329.210 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.820 local terms energy: -158.542107 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -39.308 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.239063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543479 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.073 local terms energy: -174.855405 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -39.011 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -478.815242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.918433 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -141.411 Base-Backbone interact. energy: 1.003 local terms energy: -157.614767 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -36.007 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -390.029738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.029738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.394566 (E_RNA) where: Base-Base interactions energy: -237.264 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.834 local terms energy: -152.296581 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -21.102 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -384.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234101 (E_RNA) where: Base-Base interactions energy: -242.910 where: short stacking energy: -106.145 Base-Backbone interact. energy: -1.219 local terms energy: -141.105019 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -25.233 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -394.565052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.565052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.908131 (E_RNA) where: Base-Base interactions energy: -250.782 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.030 local terms energy: -144.096924 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -21.481 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -372.706081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.706081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.792180 (E_RNA) where: Base-Base interactions energy: -237.027 where: short stacking energy: -89.452 Base-Backbone interact. energy: -0.604 local terms energy: -135.161112 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -23.843 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: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -354.916522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.916522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.764517 (E_RNA) where: Base-Base interactions energy: -219.438 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.365 local terms energy: -135.961542 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -17.736 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -561.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.260519 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -144.914 Base-Backbone interact. energy: -1.249 local terms energy: -175.324512 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -40.127 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: 16 Temperature: 0.950000 Total energy: -529.754938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.877744 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.737 local terms energy: -188.789821 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -35.076 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -526.591394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.794345 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.298 local terms energy: -172.035318 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.086 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: 16 Temperature: 1.050000 Total energy: -513.579985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.579985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.750215 (E_RNA) where: Base-Base interactions energy: -332.288 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.634 local terms energy: -180.828334 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -43.611 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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -470.154316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.154316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244681 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -132.661 Base-Backbone interact. energy: 1.204 local terms energy: -161.092693 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -29.793 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -398.130752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.130752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.234804 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -114.821 Base-Backbone interact. energy: 0.273 local terms energy: -144.079087 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -29.877 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -429.278584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.278584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.434206 (E_RNA) where: Base-Base interactions energy: -269.361 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.550 local terms energy: -159.523153 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -33.478 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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -384.194663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.194663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.601050 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.339 local terms energy: -118.063669 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -22.158 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -380.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417338 (E_RNA) where: Base-Base interactions energy: -233.135 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.204 local terms energy: -147.077737 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -26.687 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -370.587032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.587032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.144002 (E_RNA) where: Base-Base interactions energy: -225.525 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.649 local terms energy: -144.970406 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -21.424 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -558.167968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.167968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.531192 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -135.527 Base-Backbone interact. energy: -1.456 local terms energy: -180.210539 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -38.930 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.166288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.166288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.361424 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -138.094 Base-Backbone interact. energy: -1.157 local terms energy: -191.689281 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -47.464 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: 17 Temperature: 1.000000 Total energy: -540.201498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640573 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.203 local terms energy: -179.400575 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -46.561 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: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -496.619393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.619393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.957299 (E_RNA) where: Base-Base interactions energy: -326.176 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.323 local terms energy: -170.458451 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -42.206 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -478.865204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110040 (E_RNA) where: Base-Base interactions energy: -294.672 where: short stacking energy: -107.941 Base-Backbone interact. energy: -1.192 local terms energy: -183.245262 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -37.837 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -425.603470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.603470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.709859 (E_RNA) where: Base-Base interactions energy: -280.697 where: short stacking energy: -111.107 Base-Backbone interact. energy: 0.562 local terms energy: -145.574973 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -31.541 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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -388.725375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.119042 (E_RNA) where: Base-Base interactions energy: -259.633 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.563 local terms energy: -128.922606 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -18.365 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -375.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.484280 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -93.735 Base-Backbone interact. energy: 2.417 local terms energy: -146.350640 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -25.975 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -374.227405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373382 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -86.771 Base-Backbone interact. energy: 1.651 local terms energy: -131.455386 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -18.128 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -372.609023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.609023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277850 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -92.999 Base-Backbone interact. energy: 3.347 local terms energy: -132.661107 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -565.016101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.016101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170362 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.858 local terms energy: -187.628181 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -52.238 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -546.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977919 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -131.572 Base-Backbone interact. energy: -1.599 local terms energy: -170.834133 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -34.902 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -534.404014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527962 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.198 local terms energy: -177.270044 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.506 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: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -498.908949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940012 (E_RNA) where: Base-Base interactions energy: -330.776 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.709 local terms energy: -167.455347 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.536 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -456.418749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.418749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.698594 (E_RNA) where: Base-Base interactions energy: -288.790 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.292 local terms energy: -167.616646 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -36.803 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -440.721617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.721617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138310 (E_RNA) where: Base-Base interactions energy: -279.809 where: short stacking energy: -121.942 Base-Backbone interact. energy: 0.412 local terms energy: -161.741523 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -29.163 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: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -387.111866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138709 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -101.188 Base-Backbone interact. energy: -1.348 local terms energy: -151.026771 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -27.660 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -377.434731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.434731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.668798 (E_RNA) where: Base-Base interactions energy: -239.307 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.464 local terms energy: -137.898439 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -22.131 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -379.558163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.755208 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.655 local terms energy: -147.986801 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -20.875 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: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -349.362428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.362428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.389741 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.563 local terms energy: -122.091749 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -20.771 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -577.984411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126603 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.776 local terms energy: -196.650284 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -44.550 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -562.400227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887586 (E_RNA) where: Base-Base interactions energy: -371.922 where: short stacking energy: -147.335 Base-Backbone interact. energy: -1.465 local terms energy: -189.500382 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -40.290 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: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -531.398421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.602640 (E_RNA) where: Base-Base interactions energy: -349.674 where: short stacking energy: -139.086 Base-Backbone interact. energy: -0.218 local terms energy: -181.711312 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -42.004 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -498.365443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.365443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.604532 (E_RNA) where: Base-Base interactions energy: -314.987 where: short stacking energy: -152.199 Base-Backbone interact. energy: -1.369 local terms energy: -182.249087 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -42.019 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -484.564320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.564320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.947963 (E_RNA) where: Base-Base interactions energy: -302.822 where: short stacking energy: -137.921 Base-Backbone interact. energy: -1.163 local terms energy: -180.963128 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -42.023 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -452.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.365702 (E_RNA) where: Base-Base interactions energy: -291.051 where: short stacking energy: -116.164 Base-Backbone interact. energy: -1.106 local terms energy: -160.208463 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -29.960 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -382.358400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.537756 (E_RNA) where: Base-Base interactions energy: -250.178 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.767 local terms energy: -131.592679 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -21.673 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -376.488961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.488961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959965 (E_RNA) where: Base-Base interactions energy: -226.826 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.999 local terms energy: -149.135202 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -21.360 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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -387.436622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.910216 (E_RNA) where: Base-Base interactions energy: -242.668 where: short stacking energy: -100.659 Base-Backbone interact. energy: 2.553 local terms energy: -147.795156 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -30.859 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: 19 Temperature: 1.350000 Total energy: -344.592450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.592450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.812757 (E_RNA) where: Base-Base interactions energy: -216.371 where: short stacking energy: -93.314 Base-Backbone interact. energy: -0.135 local terms energy: -128.306486 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -19.239 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -566.367606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376980 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -136.797 Base-Backbone interact. energy: -1.991 local terms energy: -186.718847 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -557.990175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050479 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.681 local terms energy: -189.118850 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -52.563 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -535.745013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.745013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778562 (E_RNA) where: Base-Base interactions energy: -360.268 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.200 local terms energy: -175.310315 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -43.098 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -471.967470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.143381 (E_RNA) where: Base-Base interactions energy: -309.749 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.355 local terms energy: -162.039330 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -34.286 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -481.384011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.384011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.400976 (E_RNA) where: Base-Base interactions energy: -304.216 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.663 local terms energy: -176.521947 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -38.926 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -469.564473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.564473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.850875 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -131.681 Base-Backbone interact. energy: 0.454 local terms energy: -153.638642 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -33.955 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -397.851406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.851406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.270368 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -100.065 Base-Backbone interact. energy: -1.400 local terms energy: -141.008609 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -23.454 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -367.961013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.961013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582987 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -101.037 Base-Backbone interact. energy: -1.045 local terms energy: -139.186922 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -21.199 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -349.173707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.173707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.311094 (E_RNA) where: Base-Base interactions energy: -213.551 where: short stacking energy: -87.068 Base-Backbone interact. energy: 0.568 local terms energy: -136.327837 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -21.592 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: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -393.235331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.235331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.560718 (E_RNA) where: Base-Base interactions energy: -270.217 where: short stacking energy: -108.512 Base-Backbone interact. energy: -1.427 local terms energy: -121.916924 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -29.853 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -559.697933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.697933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027337 (E_RNA) where: Base-Base interactions energy: -373.627 where: short stacking energy: -139.052 Base-Backbone interact. energy: 0.063 local terms energy: -186.463239 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -38.253 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -576.486838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.486838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.664519 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.380 local terms energy: -192.605096 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -52.931 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -541.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001866 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -147.413 Base-Backbone interact. energy: -1.846 local terms energy: -179.532889 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -46.490 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -492.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.568631 (E_RNA) where: Base-Base interactions energy: -317.528 where: short stacking energy: -135.156 Base-Backbone interact. energy: -0.251 local terms energy: -174.789763 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -40.485 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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -463.156574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.316143 (E_RNA) where: Base-Base interactions energy: -305.251 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.268 local terms energy: -157.796465 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -34.306 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -411.174753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.174753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.257193 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -111.116 Base-Backbone interact. energy: -1.042 local terms energy: -150.457962 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -29.880 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -434.666611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.666611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.934460 (E_RNA) where: Base-Base interactions energy: -294.297 where: short stacking energy: -121.563 Base-Backbone interact. energy: -1.118 local terms energy: -139.519013 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -33.932 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: 21 Temperature: 1.250000 Total energy: -370.456469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.456469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.664440 (E_RNA) where: Base-Base interactions energy: -228.848 where: short stacking energy: -95.530 Base-Backbone interact. energy: 1.232 local terms energy: -144.048270 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 1.208 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -378.100210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289373 (E_RNA) where: Base-Base interactions energy: -241.375 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.199 local terms energy: -136.715100 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -37.258 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -352.041776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.350596 (E_RNA) where: Base-Base interactions energy: -215.116 where: short stacking energy: -85.298 Base-Backbone interact. energy: 0.588 local terms energy: -137.823153 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -23.185 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: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -590.691715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852054 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.449 local terms energy: -190.995431 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.771 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -524.691925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771181 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -129.815 Base-Backbone interact. energy: -2.389 local terms energy: -159.982266 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -27.141 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: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -498.296817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.712779 (E_RNA) where: Base-Base interactions energy: -317.810 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.140 local terms energy: -180.762894 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -40.359 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -531.339874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613992 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.091 local terms energy: -182.405988 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -46.065 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -481.476056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.560725 (E_RNA) where: Base-Base interactions energy: -324.553 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.138 local terms energy: -156.869222 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -38.509 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -431.324449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.324449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544299 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.255 local terms energy: -158.630371 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -37.248 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: 22 Temperature: 1.200000 Total energy: -446.729672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.729672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.905504 (E_RNA) where: Base-Base interactions energy: -293.628 where: short stacking energy: -124.020 Base-Backbone interact. energy: 0.320 local terms energy: -153.597587 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -28.027 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -380.749005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.471480 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -105.162 Base-Backbone interact. energy: -1.312 local terms energy: -147.572543 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.722 (S_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: -361.097293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.097293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.411922 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -92.977 Base-Backbone interact. energy: 1.596 local terms energy: -127.321190 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -23.666 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -340.637920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.637920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.320046 (E_RNA) where: Base-Base interactions energy: -208.082 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.212 local terms energy: -133.026201 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -22.330 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: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -592.378999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.617238 (E_RNA) where: Base-Base interactions energy: -395.997 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.697 local terms energy: -195.922757 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -50.691 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -540.623094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.623094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746671 (E_RNA) where: Base-Base interactions energy: -355.929 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.569 local terms energy: -184.248674 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -39.512 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -501.507957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.507957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.794024 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -138.508 Base-Backbone interact. energy: -1.773 local terms energy: -176.558346 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -45.704 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -502.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833970 (E_RNA) where: Base-Base interactions energy: -327.714 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.287 local terms energy: -174.833174 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -39.937 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -506.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.447889 (E_RNA) where: Base-Base interactions energy: -337.277 where: short stacking energy: -141.574 Base-Backbone interact. energy: -1.654 local terms energy: -167.517217 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -35.918 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -434.623711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.623711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.337884 (E_RNA) where: Base-Base interactions energy: -286.629 where: short stacking energy: -126.025 Base-Backbone interact. energy: -1.153 local terms energy: -147.555689 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -447.969004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.969004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.783504 (E_RNA) where: Base-Base interactions energy: -291.878 where: short stacking energy: -122.290 Base-Backbone interact. energy: -1.149 local terms energy: -155.757002 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.814 (S_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: -388.259006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.475939 (E_RNA) where: Base-Base interactions energy: -258.885 where: short stacking energy: -98.869 Base-Backbone interact. energy: -0.536 local terms energy: -129.053958 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -19.697 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -357.082885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.310605 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.375 local terms energy: -130.860347 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -22.894 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: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -359.659831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.102081 (E_RNA) where: Base-Base interactions energy: -223.382 where: short stacking energy: -99.697 Base-Backbone interact. energy: 1.140 local terms energy: -137.860509 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -23.959 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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -602.433055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.433055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097950 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -166.151 Base-Backbone interact. energy: -1.936 local terms energy: -199.135175 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.191 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -546.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.293843 (E_RNA) where: Base-Base interactions energy: -370.570 where: short stacking energy: -118.308 Base-Backbone interact. energy: -1.470 local terms energy: -174.254632 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -37.878 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -499.235718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741837 (E_RNA) where: Base-Base interactions energy: -330.431 where: short stacking energy: -136.178 Base-Backbone interact. energy: -1.160 local terms energy: -168.150492 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -34.874 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -476.063137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.079837 (E_RNA) where: Base-Base interactions energy: -307.729 where: short stacking energy: -129.960 Base-Backbone interact. energy: -1.950 local terms energy: -166.401128 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -33.246 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: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -475.613355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.613355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.028228 (E_RNA) where: Base-Base interactions energy: -317.158 where: short stacking energy: -131.353 Base-Backbone interact. energy: -0.896 local terms energy: -157.974452 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -37.413 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: 24 Temperature: 1.150000 Total energy: -447.583193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.583193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.686494 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -117.347 Base-Backbone interact. energy: 0.816 local terms energy: -166.329274 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -29.874 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -428.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.814058 (E_RNA) where: Base-Base interactions energy: -279.157 where: short stacking energy: -116.445 Base-Backbone interact. energy: -1.308 local terms energy: -148.349288 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -27.065 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -452.552046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.552046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498268 (E_RNA) where: Base-Base interactions energy: -282.178 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.504 local terms energy: -170.815787 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.606 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -353.397829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.397829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.572748 (E_RNA) where: Base-Base interactions energy: -219.219 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.674 local terms energy: -133.679590 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -16.423 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -364.729115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.729115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.063173 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -90.133 Base-Backbone interact. energy: 1.087 local terms energy: -127.352190 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -21.568 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -600.088155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.088155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196335 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.762 local terms energy: -189.187304 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -46.478 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -518.349407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625082 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.696 local terms energy: -181.489693 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -38.906 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: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -513.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.901410 (E_RNA) where: Base-Base interactions energy: -333.554 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.262 local terms energy: -180.085182 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.365 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -483.193343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.193343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.404663 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -134.445 Base-Backbone interact. energy: 0.417 local terms energy: -172.068560 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -40.937 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -467.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.693540 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -142.725 Base-Backbone interact. energy: 1.371 local terms energy: -169.553449 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -462.140094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.178875 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.027 local terms energy: -158.703217 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -39.794 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -449.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.675976 (E_RNA) where: Base-Base interactions energy: -279.544 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.525 local terms energy: -169.607747 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -40.024 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -452.144929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.318203 (E_RNA) where: Base-Base interactions energy: -289.876 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.287 local terms energy: -162.154880 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -40.126 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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -357.361094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.361094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.682502 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -103.435 Base-Backbone interact. energy: 0.317 local terms energy: -128.770921 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -20.497 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -360.755254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.848319 (E_RNA) where: Base-Base interactions energy: -240.067 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.633 local terms energy: -120.148301 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -25.549 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -606.901504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.032753 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -156.111 Base-Backbone interact. energy: -1.227 local terms energy: -194.624979 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -53.251 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: 26 Temperature: 0.950000 Total energy: -523.943482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.943482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.094124 (E_RNA) where: Base-Base interactions energy: -349.572 where: short stacking energy: -129.300 Base-Backbone interact. energy: -2.633 local terms energy: -171.889325 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -33.366 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -504.916302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162758 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.181 local terms energy: -188.880228 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -44.052 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -489.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.968905 (E_RNA) where: Base-Base interactions energy: -323.014 where: short stacking energy: -128.803 Base-Backbone interact. energy: 1.084 local terms energy: -168.038797 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -42.783 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -454.364677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.541063 (E_RNA) where: Base-Base interactions energy: -297.063 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.194 local terms energy: -157.283250 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -40.253 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -469.888465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.888465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192381 (E_RNA) where: Base-Base interactions energy: -316.849 where: short stacking energy: -129.951 Base-Backbone interact. energy: 0.235 local terms energy: -153.577601 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -39.450 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -436.811805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.811805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.065755 (E_RNA) where: Base-Base interactions energy: -287.257 where: short stacking energy: -121.217 Base-Backbone interact. energy: 1.319 local terms energy: -151.127933 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -30.196 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -385.578344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.659935 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.242 local terms energy: -144.362103 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -26.174 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -360.720355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.720355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.494339 (E_RNA) where: Base-Base interactions energy: -227.181 where: short stacking energy: -98.461 Base-Backbone interact. energy: 0.969 local terms energy: -135.281621 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -26.045 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -348.534274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.534274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.802631 (E_RNA) where: Base-Base interactions energy: -219.389 where: short stacking energy: -86.646 Base-Backbone interact. energy: -2.530 local terms energy: -126.883731 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -22.058 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: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -594.174527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.174527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204389 (E_RNA) where: Base-Base interactions energy: -408.216 where: short stacking energy: -162.494 Base-Backbone interact. energy: -1.025 local terms energy: -184.962756 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.030 (S_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: -548.893587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.893587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089795 (E_RNA) where: Base-Base interactions energy: -356.763 where: short stacking energy: -134.607 Base-Backbone interact. energy: -2.892 local terms energy: -189.434983 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -43.204 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: 27 Temperature: 1.000000 Total energy: -516.278651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.621155 (E_RNA) where: Base-Base interactions energy: -341.188 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.377 local terms energy: -175.056065 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -47.156 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -502.078874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.258739 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.115 local terms energy: -165.658240 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -36.942 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -447.827091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.188212 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -115.677 Base-Backbone interact. energy: -1.016 local terms energy: -180.544779 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -43.500 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -485.592285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.592285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638817 (E_RNA) where: Base-Base interactions energy: -319.179 where: short stacking energy: -129.752 Base-Backbone interact. energy: 1.248 local terms energy: -167.707858 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.968 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -458.563787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.756234 (E_RNA) where: Base-Base interactions energy: -305.132 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.418 local terms energy: -153.206616 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -29.971 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -377.294177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.294177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.356617 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.215 local terms energy: -137.912228 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -16.767 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: 27 Temperature: 1.300000 Total energy: -384.792171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916111 (E_RNA) where: Base-Base interactions energy: -243.382 where: short stacking energy: -112.852 Base-Backbone interact. energy: -1.093 local terms energy: -140.440776 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -26.465 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -360.353629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.353629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.652679 (E_RNA) where: Base-Base interactions energy: -227.694 where: short stacking energy: -92.824 Base-Backbone interact. energy: -0.092 local terms energy: -132.866886 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -27.854 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: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -596.004248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242025 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.490 local terms energy: -189.657187 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.114 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: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -530.071968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.071968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144979 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.184 local terms energy: -175.372126 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -33.390 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -521.473018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.722659 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.849 local terms energy: -186.310283 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.175 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: 28 Temperature: 1.050000 Total energy: -499.240403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.298972 (E_RNA) where: Base-Base interactions energy: -324.987 where: short stacking energy: -137.239 Base-Backbone interact. energy: 0.213 local terms energy: -174.525010 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -42.545 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -460.567624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.567624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.763196 (E_RNA) where: Base-Base interactions energy: -295.505 where: short stacking energy: -124.937 Base-Backbone interact. energy: -0.758 local terms energy: -164.499802 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -37.183 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -442.231593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.231593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.609681 (E_RNA) where: Base-Base interactions energy: -285.227 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.151 local terms energy: -157.231369 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -33.195 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -429.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.691026 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.641 local terms energy: -170.022131 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -35.940 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -377.860970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.860970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335693 (E_RNA) where: Base-Base interactions energy: -238.193 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.286 local terms energy: -139.857200 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -364.823129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.188492 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -98.951 Base-Backbone interact. energy: -1.149 local terms energy: -121.086964 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -27.753 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -346.927481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.927481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.739737 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.695 local terms energy: -116.944272 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -18.244 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -604.489432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.519327 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -161.331 Base-Backbone interact. energy: 0.440 local terms energy: -190.847322 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.030 (S_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: 29 Temperature: 0.950000 Total energy: -535.801948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030982 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -147.194 Base-Backbone interact. energy: -1.750 local terms energy: -172.749164 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.341 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -513.921737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121100 (E_RNA) where: Base-Base interactions energy: -347.483 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.203 local terms energy: -166.434828 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -30.447 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -518.864939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.864939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.970472 (E_RNA) where: Base-Base interactions energy: -341.664 where: short stacking energy: -144.766 Base-Backbone interact. energy: -1.729 local terms energy: -175.577313 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -41.090 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -455.336920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.336920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.683356 (E_RNA) where: Base-Base interactions energy: -298.232 where: short stacking energy: -123.843 Base-Backbone interact. energy: 0.038 local terms energy: -157.489561 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -33.856 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -446.198695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.198695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.292291 (E_RNA) where: Base-Base interactions energy: -288.651 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.527 local terms energy: -157.114466 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -36.551 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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -431.180187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.180187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.270386 (E_RNA) where: Base-Base interactions energy: -281.281 where: short stacking energy: -111.700 Base-Backbone interact. energy: 1.900 local terms energy: -151.890067 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -21.197 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: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -375.305091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493605 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -91.483 Base-Backbone interact. energy: -1.670 local terms energy: -138.304682 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -27.487 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: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -377.133877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.133877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.525305 (E_RNA) where: Base-Base interactions energy: -236.674 where: short stacking energy: -98.064 Base-Backbone interact. energy: -0.545 local terms energy: -140.306684 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.797 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -366.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.792968 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -95.455 Base-Backbone interact. energy: -1.542 local terms energy: -131.284089 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -17.783 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -604.154447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340082 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -160.246 Base-Backbone interact. energy: -3.148 local terms energy: -193.499561 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -48.280 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -520.458649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.458649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.459384 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -138.067 Base-Backbone interact. energy: -1.010 local terms energy: -178.152683 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -46.700 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -501.198377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.198377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247006 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.121 local terms energy: -177.766213 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -41.643 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -540.050668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.394758 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -141.042 Base-Backbone interact. energy: 1.417 local terms energy: -179.278411 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.274 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -466.678487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.678487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000637 (E_RNA) where: Base-Base interactions energy: -290.403 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.124 local terms energy: -176.473794 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.422 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -440.713483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.713483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935617 (E_RNA) where: Base-Base interactions energy: -275.843 where: short stacking energy: -123.323 Base-Backbone interact. energy: 0.378 local terms energy: -165.470112 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -33.371 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -434.823350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.823350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.876836 (E_RNA) where: Base-Base interactions energy: -288.072 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.397 local terms energy: -146.407865 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -27.570 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -390.061802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.061802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219564 (E_RNA) where: Base-Base interactions energy: -236.606 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.210 local terms energy: -153.403632 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -30.342 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -401.874335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.420701 (E_RNA) where: Base-Base interactions energy: -263.293 where: short stacking energy: -117.479 Base-Backbone interact. energy: 0.478 local terms energy: -139.605831 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -31.043 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -356.391317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.391317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.452882 (E_RNA) where: Base-Base interactions energy: -232.999 where: short stacking energy: -94.203 Base-Backbone interact. energy: 0.640 local terms energy: -124.093798 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -16.441 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -595.378791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.378791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470780 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.723 local terms energy: -189.373354 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.088 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -517.731104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.731104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928023 (E_RNA) where: Base-Base interactions energy: -331.661 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.409 local terms energy: -185.857961 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -44.399 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -506.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800347 (E_RNA) where: Base-Base interactions energy: -334.799 where: short stacking energy: -132.089 Base-Backbone interact. energy: -1.456 local terms energy: -170.545235 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -33.689 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -536.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.438389 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -144.471 Base-Backbone interact. energy: 0.481 local terms energy: -172.507482 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.171 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -483.916194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.148764 (E_RNA) where: Base-Base interactions energy: -314.590 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.607 local terms energy: -168.951004 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.728 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -451.461293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.461293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.733900 (E_RNA) where: Base-Base interactions energy: -292.584 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.186 local terms energy: -159.964083 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -35.176 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -435.436160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.436160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.521451 (E_RNA) where: Base-Base interactions energy: -273.032 where: short stacking energy: -117.389 Base-Backbone interact. energy: -1.144 local terms energy: -161.346162 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -33.794 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -380.536699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.536699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665588 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.818 local terms energy: -140.222842 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -28.771 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -365.973597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.973597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.202930 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -88.910 Base-Backbone interact. energy: 1.243 local terms energy: -143.328876 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -25.858 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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -361.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.318698 (E_RNA) where: Base-Base interactions energy: -240.272 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.594 local terms energy: -121.452949 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -18.992 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -586.385461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602322 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -150.995 Base-Backbone interact. energy: -1.112 local terms energy: -186.384184 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.664 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -528.813197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.813197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989797 (E_RNA) where: Base-Base interactions energy: -340.206 where: short stacking energy: -143.874 Base-Backbone interact. energy: 0.088 local terms energy: -188.871921 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.568 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -544.033293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.448516 (E_RNA) where: Base-Base interactions energy: -358.705 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.083 local terms energy: -185.660743 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -46.106 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: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -501.980947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.081049 (E_RNA) where: Base-Base interactions energy: -330.225 where: short stacking energy: -125.931 Base-Backbone interact. energy: 2.605 local terms energy: -174.460930 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -38.743 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -471.331862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.418078 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -134.869 Base-Backbone interact. energy: 0.606 local terms energy: -162.730609 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -40.703 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -468.809718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946357 (E_RNA) where: Base-Base interactions energy: -303.418 where: short stacking energy: -120.867 Base-Backbone interact. energy: 0.690 local terms energy: -166.218708 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -38.380 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: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -388.086979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.086979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512779 (E_RNA) where: Base-Base interactions energy: -239.983 where: short stacking energy: -109.471 Base-Backbone interact. energy: 0.442 local terms energy: -148.971574 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -29.311 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: 32 Temperature: 1.250000 Total energy: -432.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.821020 (E_RNA) where: Base-Base interactions energy: -289.377 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.212 local terms energy: -143.231942 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.817 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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -377.627964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.165561 (E_RNA) where: Base-Base interactions energy: -234.258 where: short stacking energy: -107.082 Base-Backbone interact. energy: -1.411 local terms energy: -142.497241 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -27.046 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -357.931726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.931726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.358577 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.528 local terms energy: -136.896654 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -13.935 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -594.280778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469203 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -160.325 Base-Backbone interact. energy: -1.394 local terms energy: -188.711470 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -47.773 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -551.624308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.741052 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.522 local terms energy: -185.355504 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -44.298 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -511.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.002967 (E_RNA) where: Base-Base interactions energy: -322.979 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.586 local terms energy: -188.437705 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -43.903 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -475.720279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.720279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989206 (E_RNA) where: Base-Base interactions energy: -314.907 where: short stacking energy: -128.819 Base-Backbone interact. energy: -2.237 local terms energy: -158.844939 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.659 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -488.636788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.636788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.700445 (E_RNA) where: Base-Base interactions energy: -318.367 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.296 local terms energy: -170.037954 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -37.213 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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -469.932047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.932047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.412818 (E_RNA) where: Base-Base interactions energy: -308.062 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.650 local terms energy: -161.701436 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -41.426 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -398.193941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.193941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.701569 (E_RNA) where: Base-Base interactions energy: -240.170 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.441 local terms energy: -158.090343 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -31.824 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: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -396.162093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.162093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502779 (E_RNA) where: Base-Base interactions energy: -247.949 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.426 local terms energy: -148.127656 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -34.625 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: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -403.298629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.298629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.084920 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -118.773 Base-Backbone interact. energy: 0.646 local terms energy: -143.211178 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -32.519 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: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -351.172591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.172591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.276546 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -88.405 Base-Backbone interact. energy: -1.013 local terms energy: -118.326107 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -18.855 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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -598.869911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078989 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.402 local terms energy: -191.042157 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -51.290 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -559.419550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552791 (E_RNA) where: Base-Base interactions energy: -367.511 where: short stacking energy: -154.243 Base-Backbone interact. energy: -1.288 local terms energy: -190.753829 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -43.822 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: 34 Temperature: 1.000000 Total energy: -522.539435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721411 (E_RNA) where: Base-Base interactions energy: -333.387 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.599 local terms energy: -188.734739 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -47.037 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: 34 Temperature: 1.050000 Total energy: -485.392210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.777593 (E_RNA) where: Base-Base interactions energy: -307.707 where: short stacking energy: -126.548 Base-Backbone interact. energy: 0.779 local terms energy: -178.849777 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -44.225 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -494.051782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.051782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.146772 (E_RNA) where: Base-Base interactions energy: -330.212 where: short stacking energy: -136.846 Base-Backbone interact. energy: -1.201 local terms energy: -162.733485 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -40.216 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -483.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.594640 (E_RNA) where: Base-Base interactions energy: -317.110 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.847 local terms energy: -165.637147 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -37.101 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -401.836536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.836536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.027701 (E_RNA) where: Base-Base interactions energy: -247.021 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.077 local terms energy: -154.929360 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -29.367 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -387.512676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.512676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.551515 (E_RNA) where: Base-Base interactions energy: -228.622 where: short stacking energy: -108.337 Base-Backbone interact. energy: -1.602 local terms energy: -157.327339 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -20.546 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -364.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.984154 (E_RNA) where: Base-Base interactions energy: -220.019 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.706 local terms energy: -144.259654 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -19.018 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: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -351.603283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.603283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.774309 (E_RNA) where: Base-Base interactions energy: -220.250 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.618 local terms energy: -130.906335 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -17.982 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -600.179077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.346327 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.781 local terms energy: -193.879833 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.661 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -563.302456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556146 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -152.195 Base-Backbone interact. energy: -1.868 local terms energy: -191.261263 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -48.041 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -511.870510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.124734 (E_RNA) where: Base-Base interactions energy: -331.652 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.542 local terms energy: -179.930768 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -47.816 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: 35 Temperature: 1.050000 Total energy: -499.193876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.193876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.267744 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -141.972 Base-Backbone interact. energy: 0.307 local terms energy: -175.965073 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -42.207 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: 35 Temperature: 1.100000 Total energy: -469.100143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.100143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220067 (E_RNA) where: Base-Base interactions energy: -306.666 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.327 local terms energy: -162.227107 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -40.429 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -475.733110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.733110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.384347 (E_RNA) where: Base-Base interactions energy: -308.734 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.143 local terms energy: -167.507159 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -38.792 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -404.119635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.119635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.582325 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -106.793 Base-Backbone interact. energy: 0.077 local terms energy: -155.239489 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -31.241 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -373.202910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.399391 (E_RNA) where: Base-Base interactions energy: -226.618 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.337 local terms energy: -146.444476 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -25.363 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -359.997983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.997983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.833298 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -93.356 Base-Backbone interact. energy: 0.412 local terms energy: -148.420393 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -28.831 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -361.616528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.616528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.101524 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -94.503 Base-Backbone interact. energy: -1.298 local terms energy: -142.082951 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -30.398 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: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -601.544698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.822068 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.835 local terms energy: -198.845346 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -52.344 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: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -569.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910201 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.462 local terms energy: -189.944938 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -49.655 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -519.828007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.828007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093198 (E_RNA) where: Base-Base interactions energy: -334.651 where: short stacking energy: -151.345 Base-Backbone interact. energy: -1.843 local terms energy: -183.599255 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -42.461 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -486.489796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.489796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705903 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.377 local terms energy: -161.136728 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -40.834 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -463.326504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.772686 (E_RNA) where: Base-Base interactions energy: -299.582 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.141 local terms energy: -164.049612 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -30.349 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -457.451281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.937428 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.081 local terms energy: -163.621919 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -36.278 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: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -406.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.669432 (E_RNA) where: Base-Base interactions energy: -249.348 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.436 local terms energy: -156.885652 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -28.963 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -355.353947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.353947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.945459 (E_RNA) where: Base-Base interactions energy: -214.276 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.577 local terms energy: -141.092965 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -23.203 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -365.498009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.498009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616118 (E_RNA) where: Base-Base interactions energy: -236.203 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.575 local terms energy: -128.838359 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -18.097 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -357.673968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.673968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.049546 (E_RNA) where: Base-Base interactions energy: -224.101 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.238 local terms energy: -133.710132 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -28.770 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -612.478531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.613984 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -157.788 Base-Backbone interact. energy: -2.305 local terms energy: -207.992859 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -52.773 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -557.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.758143 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -153.783 Base-Backbone interact. energy: 0.134 local terms energy: -183.004686 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -48.603 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -519.961318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.202696 (E_RNA) where: Base-Base interactions energy: -340.495 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.396 local terms energy: -179.311366 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.985 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: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -495.946218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.946218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.207060 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.289 local terms energy: -171.894992 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.309 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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -471.322815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.796362 (E_RNA) where: Base-Base interactions energy: -304.645 where: short stacking energy: -126.240 Base-Backbone interact. energy: 0.436 local terms energy: -167.587530 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -37.236 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -449.603558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.603558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.774224 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.548 local terms energy: -154.027560 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -23.890 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: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -404.121712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.121712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.224408 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.664 local terms energy: -147.742814 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -26.998 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -375.332198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.332198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593413 (E_RNA) where: Base-Base interactions energy: -222.380 where: short stacking energy: -104.990 Base-Backbone interact. energy: -1.023 local terms energy: -152.190438 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -29.473 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: 37 Temperature: 1.300000 Total energy: -368.841183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.841183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.126042 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -102.506 Base-Backbone interact. energy: 0.246 local terms energy: -132.636118 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -20.519 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -374.759193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.759193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938947 (E_RNA) where: Base-Base interactions energy: -230.789 where: short stacking energy: -91.642 Base-Backbone interact. energy: 1.194 local terms energy: -145.344302 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -23.142 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: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -614.230960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.230960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.257021 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.332 local terms energy: -198.291216 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -48.494 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -560.456732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494915 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.398 local terms energy: -183.054360 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.388 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -512.354017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.354017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682032 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.323 local terms energy: -187.760315 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -42.434 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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -500.899689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043964 (E_RNA) where: Base-Base interactions energy: -330.294 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.170 local terms energy: -170.579071 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.168 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -480.370009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.784407 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.284 local terms energy: -163.569319 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -40.431 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -463.375679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375679 (E_RNA) where: Base-Base interactions energy: -296.926 where: short stacking energy: -124.243 Base-Backbone interact. energy: 1.179 local terms energy: -167.628262 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -407.971951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.971951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.322963 (E_RNA) where: Base-Base interactions energy: -248.571 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.795 local terms energy: -158.956969 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -26.188 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -388.919547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.919547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.135112 (E_RNA) where: Base-Base interactions energy: -244.675 where: short stacking energy: -104.937 Base-Backbone interact. energy: 0.465 local terms energy: -144.924885 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -20.209 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -364.052287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.052287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.140958 (E_RNA) where: Base-Base interactions energy: -227.943 where: short stacking energy: -89.705 Base-Backbone interact. energy: -1.543 local terms energy: -134.655041 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -17.360 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -354.544574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.544574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.622508 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.675 local terms energy: -123.260795 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -21.964 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -606.447587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595639 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.378 local terms energy: -196.921438 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -53.756 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -554.883854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.910958 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.373 local terms energy: -185.104808 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -44.440 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -530.615133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833353 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.383 local terms energy: -184.688688 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -41.777 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -494.881845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206881 (E_RNA) where: Base-Base interactions energy: -317.462 where: short stacking energy: -142.163 Base-Backbone interact. energy: -2.389 local terms energy: -175.356581 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -44.841 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -484.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.988397 (E_RNA) where: Base-Base interactions energy: -303.910 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.691 local terms energy: -180.387932 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -42.502 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -433.091808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.091808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.155884 (E_RNA) where: Base-Base interactions energy: -273.348 where: short stacking energy: -100.836 Base-Backbone interact. energy: 0.564 local terms energy: -160.372254 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -33.239 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -434.467600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.467600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.615626 (E_RNA) where: Base-Base interactions energy: -275.205 where: short stacking energy: -110.266 Base-Backbone interact. energy: -1.965 local terms energy: -157.445458 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -36.361 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -365.138777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.138777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.729838 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.045 local terms energy: -136.238171 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -19.623 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: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -368.132414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.132414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.750043 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -104.879 Base-Backbone interact. energy: 0.959 local terms energy: -123.311124 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -20.412 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -399.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.308528 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -112.228 Base-Backbone interact. energy: -0.698 local terms energy: -140.496630 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.042 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: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -595.506201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524069 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.649 local terms energy: -191.427549 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -53.945 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -558.021017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039464 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.030 local terms energy: -185.985466 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.693 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -532.218416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.218416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366169 (E_RNA) where: Base-Base interactions energy: -348.400 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.567 local terms energy: -183.399179 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -41.296 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -493.809717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.809717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.999037 (E_RNA) where: Base-Base interactions energy: -325.608 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.164 local terms energy: -168.226821 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.916 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -479.406298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.406298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461395 (E_RNA) where: Base-Base interactions energy: -299.752 where: short stacking energy: -127.846 Base-Backbone interact. energy: 1.486 local terms energy: -181.195824 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -38.754 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -446.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.270107 (E_RNA) where: Base-Base interactions energy: -279.420 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.279 local terms energy: -167.570899 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -34.655 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -384.708736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.708736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.307979 (E_RNA) where: Base-Base interactions energy: -255.671 where: short stacking energy: -100.771 Base-Backbone interact. energy: 2.941 local terms energy: -132.578243 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -23.089 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -380.599352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.828455 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -100.893 Base-Backbone interact. energy: 1.933 local terms energy: -151.788002 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -27.664 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: 40 Temperature: 1.300000 Total energy: -362.440086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.440086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.715522 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -90.515 Base-Backbone interact. energy: -1.152 local terms energy: -142.288300 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -17.073 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: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -365.578683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.578683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.967363 (E_RNA) where: Base-Base interactions energy: -243.252 where: short stacking energy: -89.371 Base-Backbone interact. energy: -1.177 local terms energy: -121.538334 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -15.616 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -598.656482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848803 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -161.633 Base-Backbone interact. energy: 0.653 local terms energy: -197.544870 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -54.039 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: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -559.533160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644911 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -152.359 Base-Backbone interact. energy: 1.596 local terms energy: -192.902915 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -47.325 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: 41 Temperature: 1.000000 Total energy: -515.709305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.797190 (E_RNA) where: Base-Base interactions energy: -335.291 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.882 local terms energy: -179.623975 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.881 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -507.642350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.728139 (E_RNA) where: Base-Base interactions energy: -327.015 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.454 local terms energy: -180.258570 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -43.067 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -464.190167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.190167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.510028 (E_RNA) where: Base-Base interactions energy: -302.424 where: short stacking energy: -125.092 Base-Backbone interact. energy: 0.472 local terms energy: -162.558235 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -33.040 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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -432.823955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.823955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.523542 (E_RNA) where: Base-Base interactions energy: -287.046 where: short stacking energy: -120.445 Base-Backbone interact. energy: -0.181 local terms energy: -146.296181 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -26.774 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -416.340778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.340778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.884231 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.652 local terms energy: -148.255084 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -26.981 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -385.521609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.521609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.700367 (E_RNA) where: Base-Base interactions energy: -239.025 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.228 local terms energy: -146.447349 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -32.429 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -366.460435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.460435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.081884 (E_RNA) where: Base-Base interactions energy: -230.078 where: short stacking energy: -96.015 Base-Backbone interact. energy: 1.113 local terms energy: -138.117733 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -18.866 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -345.029352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.029352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.470934 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.314 local terms energy: -122.259765 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -16.297 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -582.719659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851784 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.334 local terms energy: -201.267547 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -49.279 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -584.463238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.463238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.660510 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -158.316 Base-Backbone interact. energy: 3.585 local terms energy: -198.643823 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.604 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -525.459374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459374 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.285 local terms energy: -195.722905 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -507.682491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824659 (E_RNA) where: Base-Base interactions energy: -329.105 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.337 local terms energy: -178.382530 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -42.751 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -452.363976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.363976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.366771 (E_RNA) where: Base-Base interactions energy: -298.818 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.362 local terms energy: -153.187478 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.003 (S_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: 42 Temperature: 1.150000 Total energy: -460.840848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.840848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864369 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.694 local terms energy: -156.161689 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -29.592 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: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -417.381223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.381223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.479484 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -117.169 Base-Backbone interact. energy: -1.046 local terms energy: -150.950054 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.851 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: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -408.408226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.408226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.666417 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -101.531 Base-Backbone interact. energy: 0.660 local terms energy: -143.137983 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -31.063 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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -377.179553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.179553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.463660 (E_RNA) where: Base-Base interactions energy: -239.449 where: short stacking energy: -97.247 Base-Backbone interact. energy: -0.530 local terms energy: -137.483846 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.650 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -351.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.873915 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.636 local terms energy: -125.871132 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -19.201 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: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -572.690202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.812462 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.080 local terms energy: -195.338564 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -47.319 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -585.372165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494834 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -158.545 Base-Backbone interact. energy: 1.256 local terms energy: -188.572618 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -51.201 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -512.700093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.700093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747445 (E_RNA) where: Base-Base interactions energy: -339.671 where: short stacking energy: -147.178 Base-Backbone interact. energy: -1.078 local terms energy: -171.998365 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -45.745 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: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -468.889884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.889884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119444 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -117.592 Base-Backbone interact. energy: -3.135 local terms energy: -161.529511 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -33.315 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -468.564108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.564108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841339 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -129.137 Base-Backbone interact. energy: 0.314 local terms energy: -162.112189 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -32.197 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -433.298275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.298275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.458657 (E_RNA) where: Base-Base interactions energy: -284.644 where: short stacking energy: -123.151 Base-Backbone interact. energy: 1.604 local terms energy: -150.419254 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -32.869 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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -446.078471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391280 (E_RNA) where: Base-Base interactions energy: -304.186 where: short stacking energy: -122.813 Base-Backbone interact. energy: 2.428 local terms energy: -144.633437 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -32.587 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -387.804549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.804549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.080246 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -95.629 Base-Backbone interact. energy: -1.659 local terms energy: -135.367818 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -15.507 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -369.698701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.698701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.244385 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.434 local terms energy: -134.815171 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -20.720 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -349.366628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.366628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.942405 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -89.139 Base-Backbone interact. energy: 0.658 local terms energy: -124.971847 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -15.249 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -612.251335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.251335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.703801 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -165.762 Base-Backbone interact. energy: 0.112 local terms energy: -199.573636 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -53.236 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -552.261573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584917 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.441 local terms energy: -188.982763 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -48.607 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -526.094498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.148099 (E_RNA) where: Base-Base interactions energy: -345.972 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.056 local terms energy: -180.120114 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -43.743 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -478.790755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.790755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.947934 (E_RNA) where: Base-Base interactions energy: -305.262 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.734 local terms energy: -172.952384 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.545 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: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -454.852774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243951 (E_RNA) where: Base-Base interactions energy: -296.913 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.990 local terms energy: -157.340725 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -33.097 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -463.439914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.439914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.766942 (E_RNA) where: Base-Base interactions energy: -294.582 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.269 local terms energy: -168.915678 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -32.471 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: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -458.349081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.746430 (E_RNA) where: Base-Base interactions energy: -297.893 where: short stacking energy: -114.282 Base-Backbone interact. energy: 0.113 local terms energy: -160.966209 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -32.683 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -430.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.500009 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.614 local terms energy: -138.999437 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -25.582 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -357.009093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.009093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.167646 (E_RNA) where: Base-Base interactions energy: -222.308 where: short stacking energy: -90.879 Base-Backbone interact. energy: -1.903 local terms energy: -132.957349 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -28.061 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -356.194166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.194166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372481 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.189 local terms energy: -117.964666 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -14.322 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -599.671304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159814 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -158.839 Base-Backbone interact. energy: 1.632 local terms energy: -192.077286 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -51.618 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -546.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266764 (E_RNA) where: Base-Base interactions energy: -368.252 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.312 local terms energy: -177.702842 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -46.996 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -508.376746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.376746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639976 (E_RNA) where: Base-Base interactions energy: -322.715 where: short stacking energy: -131.965 Base-Backbone interact. energy: -0.875 local terms energy: -185.049747 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -39.697 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -471.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.407905 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.664 local terms energy: -165.873031 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -36.945 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -445.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.343227 (E_RNA) where: Base-Base interactions energy: -301.198 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.262 local terms energy: -144.883254 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -30.959 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -454.883092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.883092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.025831 (E_RNA) where: Base-Base interactions energy: -295.392 where: short stacking energy: -124.524 Base-Backbone interact. energy: -1.091 local terms energy: -158.543072 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -33.116 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -454.416818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.416818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.783934 (E_RNA) where: Base-Base interactions energy: -301.300 where: short stacking energy: -127.127 Base-Backbone interact. energy: -0.038 local terms energy: -153.445246 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -35.125 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -379.606668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.606668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.338534 (E_RNA) where: Base-Base interactions energy: -243.427 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.397 local terms energy: -136.514521 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -19.136 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -369.835863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.302370 (E_RNA) where: Base-Base interactions energy: -252.570 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.192 local terms energy: -117.540508 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -20.831 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -358.350810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.350810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.480337 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.617 local terms energy: -122.225016 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -16.906 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -597.309657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399868 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.474 local terms energy: -189.812837 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -47.308 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -556.407268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.407268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713744 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.636 local terms energy: -178.578152 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -44.911 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -507.475343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996006 (E_RNA) where: Base-Base interactions energy: -336.184 where: short stacking energy: -131.118 Base-Backbone interact. energy: -1.648 local terms energy: -170.164561 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -35.820 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -473.862042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.862042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.027707 (E_RNA) where: Base-Base interactions energy: -297.130 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.156 local terms energy: -176.741284 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -39.715 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -469.455103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.455103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.865748 (E_RNA) where: Base-Base interactions energy: -306.097 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.350 local terms energy: -163.418710 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -39.519 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -448.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.886472 (E_RNA) where: Base-Base interactions energy: -290.106 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.570 local terms energy: -158.209833 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -33.972 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -390.195858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.195858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.352536 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.267 local terms energy: -146.969805 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -26.992 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -376.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.548159 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.192 local terms energy: -150.955737 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -25.779 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: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -382.312536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.312536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.683782 (E_RNA) where: Base-Base interactions energy: -241.601 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.235 local terms energy: -140.848034 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -33.823 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -350.285075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.285075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.703828 (E_RNA) where: Base-Base interactions energy: -216.469 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.195 local terms energy: -134.040494 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -17.499 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -594.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679276 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.903 local terms energy: -173.637757 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.842 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -550.807103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027511 (E_RNA) where: Base-Base interactions energy: -362.815 where: short stacking energy: -148.622 Base-Backbone interact. energy: -0.758 local terms energy: -187.454503 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -45.252 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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -515.621884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.621884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961594 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.093 local terms energy: -180.939760 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -45.237 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -494.898545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.898545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.183534 (E_RNA) where: Base-Base interactions energy: -316.125 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.551 local terms energy: -178.507406 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -38.979 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -467.472831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.472831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657259 (E_RNA) where: Base-Base interactions energy: -311.912 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.132 local terms energy: -155.613383 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -36.011 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -436.681238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.992058 (E_RNA) where: Base-Base interactions energy: -279.648 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.134 local terms energy: -157.210096 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -33.942 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -394.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.574799 (E_RNA) where: Base-Base interactions energy: -249.515 where: short stacking energy: -113.424 Base-Backbone interact. energy: -0.111 local terms energy: -144.949280 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -21.540 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: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -390.046448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.046448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.552038 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.220 local terms energy: -137.219421 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -30.877 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -348.434042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.434042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.816256 (E_RNA) where: Base-Base interactions energy: -215.255 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.355 local terms energy: -133.206288 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -14.396 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -367.680588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.680588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424747 (E_RNA) where: Base-Base interactions energy: -235.747 where: short stacking energy: -91.469 Base-Backbone interact. energy: -1.101 local terms energy: -131.576592 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -20.385 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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -600.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833658 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.905 local terms energy: -190.171678 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -47.957 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -550.842628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116145 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -156.869 Base-Backbone interact. energy: -1.916 local terms energy: -182.752587 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -44.866 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -525.720971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.720971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.071332 (E_RNA) where: Base-Base interactions energy: -344.942 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.114 local terms energy: -181.014901 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -42.388 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -498.428666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.784046 (E_RNA) where: Base-Base interactions energy: -318.041 where: short stacking energy: -140.307 Base-Backbone interact. energy: 0.485 local terms energy: -181.227860 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -45.075 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -445.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.158963 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.607 local terms energy: -166.809955 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -34.312 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -482.970168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.291777 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -128.464 Base-Backbone interact. energy: -0.143 local terms energy: -167.243842 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.430 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -393.611789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.815509 (E_RNA) where: Base-Base interactions energy: -260.246 where: short stacking energy: -100.314 Base-Backbone interact. energy: -0.541 local terms energy: -133.028007 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -21.799 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -421.021156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.021156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.038904 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -107.743 Base-Backbone interact. energy: -1.314 local terms energy: -129.674979 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -30.156 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -349.662329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.662329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.812941 (E_RNA) where: Base-Base interactions energy: -218.494 where: short stacking energy: -83.516 Base-Backbone interact. energy: 0.412 local terms energy: -131.731170 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -12.857 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -332.454528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.454528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.559115 (E_RNA) where: Base-Base interactions energy: -204.566 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.688 local terms energy: -128.305809 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 1.105 (S_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: 49 Temperature: 0.900000 Total energy: -605.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043275 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -173.537 Base-Backbone interact. energy: -0.432 local terms energy: -192.200214 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -54.773 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -566.537542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593787 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.926 local terms energy: -186.563301 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -47.661 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -498.283503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.283503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.400057 (E_RNA) where: Base-Base interactions energy: -316.851 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.234 local terms energy: -181.314606 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -51.370 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -469.034646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.034646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508135 (E_RNA) where: Base-Base interactions energy: -306.533 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.470 local terms energy: -162.504884 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -36.780 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: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -494.537275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577659 (E_RNA) where: Base-Base interactions energy: -314.910 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.075 local terms energy: -179.592584 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -41.258 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -462.827530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.883732 (E_RNA) where: Base-Base interactions energy: -296.287 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.288 local terms energy: -166.308335 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -33.601 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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -420.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.319137 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -107.856 Base-Backbone interact. energy: -1.600 local terms energy: -151.307320 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -28.486 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -375.868235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.938986 (E_RNA) where: Base-Base interactions energy: -230.962 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.765 local terms energy: -144.212599 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -26.834 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -404.259342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.259342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.661897 (E_RNA) where: Base-Base interactions energy: -261.747 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.082 local terms energy: -142.832712 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.952 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -336.777794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.777794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268600 (E_RNA) where: Base-Base interactions energy: -210.833 where: short stacking energy: -81.901 Base-Backbone interact. energy: -2.298 local terms energy: -124.137917 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -12.721 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: 50 Temperature: 0.900000 Total energy: -587.086967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.086967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100882 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.875 local terms energy: -190.024032 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -44.225 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.198750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.352374 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.170 local terms energy: -190.293462 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.799 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -518.166713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.166713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200074 (E_RNA) where: Base-Base interactions energy: -337.233 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.773 local terms energy: -180.193535 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -46.930 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -496.169779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449674 (E_RNA) where: Base-Base interactions energy: -334.497 where: short stacking energy: -137.301 Base-Backbone interact. energy: -1.101 local terms energy: -160.851952 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -32.655 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -484.483090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.483090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568583 (E_RNA) where: Base-Base interactions energy: -317.681 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.407 local terms energy: -166.480546 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -34.368 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -453.277749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.277749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624527 (E_RNA) where: Base-Base interactions energy: -298.116 where: short stacking energy: -125.618 Base-Backbone interact. energy: 0.025 local terms energy: -155.532721 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -32.903 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -383.001730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.001730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.333752 (E_RNA) where: Base-Base interactions energy: -244.912 where: short stacking energy: -107.280 Base-Backbone interact. energy: -1.534 local terms energy: -136.888007 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -20.822 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -373.106203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.106203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.330684 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -91.137 Base-Backbone interact. energy: 0.278 local terms energy: -132.168899 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -15.645 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: 50 Temperature: 1.300000 Total energy: -400.488372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.488372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.544311 (E_RNA) where: Base-Base interactions energy: -271.143 where: short stacking energy: -112.579 Base-Backbone interact. energy: 2.134 local terms energy: -131.534944 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -35.545 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: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -365.452459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.619192 (E_RNA) where: Base-Base interactions energy: -240.208 where: short stacking energy: -88.877 Base-Backbone interact. energy: 0.480 local terms energy: -126.891669 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 1.167 (S_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: 51 Temperature: 0.900000 Total energy: -587.759026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875456 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.088 local terms energy: -177.731275 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.291 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -606.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633886 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -166.418 Base-Backbone interact. energy: 1.885 local terms energy: -196.458147 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -57.598 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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -509.711451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774866 (E_RNA) where: Base-Base interactions energy: -321.421 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.181 local terms energy: -188.172463 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.542 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -489.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.788876 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.251 local terms energy: -164.587787 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -39.382 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -489.882068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.882068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.131744 (E_RNA) where: Base-Base interactions energy: -320.103 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.411 local terms energy: -169.617551 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.859 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -409.025351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.148777 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.616 local terms energy: -156.398851 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -24.996 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -425.866984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.866984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.946176 (E_RNA) where: Base-Base interactions energy: -267.470 where: short stacking energy: -115.444 Base-Backbone interact. energy: 2.399 local terms energy: -160.874766 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -33.230 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -390.415393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.415393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563517 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.818 local terms energy: -131.909234 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -25.384 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -371.166483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.645928 (E_RNA) where: Base-Base interactions energy: -235.084 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.465 local terms energy: -136.096377 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -23.026 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: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -383.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.476084 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -86.017 Base-Backbone interact. energy: -1.294 local terms energy: -132.320477 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -19.136 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -588.300404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492340 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -171.951 Base-Backbone interact. energy: 0.611 local terms energy: -190.176315 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -49.899 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -580.994327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380226 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -154.939 Base-Backbone interact. energy: -1.070 local terms energy: -190.670595 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -48.470 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -541.562745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.562745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.838011 (E_RNA) where: Base-Base interactions energy: -365.461 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.829 local terms energy: -175.548266 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -43.218 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -494.984588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.180668 (E_RNA) where: Base-Base interactions energy: -316.889 where: short stacking energy: -144.715 Base-Backbone interact. energy: -0.098 local terms energy: -178.193744 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -46.431 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -484.753534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.948686 (E_RNA) where: Base-Base interactions energy: -310.705 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.677 local terms energy: -173.566899 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -42.361 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -421.485836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.485836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.868420 (E_RNA) where: Base-Base interactions energy: -272.511 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.260 local terms energy: -149.097843 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -27.716 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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -438.794604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.794604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.363134 (E_RNA) where: Base-Base interactions energy: -277.567 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.485 local terms energy: -161.311093 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -34.272 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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -377.207831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.207831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.466455 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -106.954 Base-Backbone interact. energy: 0.291 local terms energy: -113.349035 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -19.272 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -375.825153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.825153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.182405 (E_RNA) where: Base-Base interactions energy: -247.332 where: short stacking energy: -102.950 Base-Backbone interact. energy: -1.046 local terms energy: -127.804554 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -30.563 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -355.081114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.081114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.242861 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -96.596 Base-Backbone interact. energy: -0.486 local terms energy: -124.330589 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -16.721 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: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788802 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.240 local terms energy: -198.919435 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -50.299 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -564.614315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.787964 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -155.030 Base-Backbone interact. energy: -1.020 local terms energy: -188.060795 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -44.518 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -584.555306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770125 (E_RNA) where: Base-Base interactions energy: -390.688 where: short stacking energy: -141.921 Base-Backbone interact. energy: -1.674 local terms energy: -192.408386 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -52.914 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -506.767580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970638 (E_RNA) where: Base-Base interactions energy: -331.286 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.552 local terms energy: -175.133012 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -43.457 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -467.964401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.964401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.118721 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -138.680 Base-Backbone interact. energy: 0.061 local terms energy: -160.188598 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -37.720 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -460.009472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.009472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488813 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.938 local terms energy: -163.583719 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -33.777 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -406.426120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.426120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.605306 (E_RNA) where: Base-Base interactions energy: -263.684 where: short stacking energy: -124.210 Base-Backbone interact. energy: 1.105 local terms energy: -144.026347 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -26.573 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -375.449332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.449332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.670975 (E_RNA) where: Base-Base interactions energy: -243.369 where: short stacking energy: -100.156 Base-Backbone interact. energy: -2.030 local terms energy: -130.271717 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -14.865 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -364.841580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.841580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071370 (E_RNA) where: Base-Base interactions energy: -224.590 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.264 local terms energy: -140.218012 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -19.551 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -360.936311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.936311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.133431 (E_RNA) where: Base-Base interactions energy: -228.271 where: short stacking energy: -100.471 Base-Backbone interact. energy: -1.309 local terms energy: -131.552810 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -20.286 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -607.592143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.592143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.849817 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.311 local terms energy: -183.439908 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -52.322 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -557.926838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196209 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -154.080 Base-Backbone interact. energy: 0.493 local terms energy: -182.992231 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -47.661 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: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -568.683587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858610 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -137.365 Base-Backbone interact. energy: 0.190 local terms energy: -182.680741 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -44.900 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: 54 Temperature: 1.050000 Total energy: -502.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.180569 (E_RNA) where: Base-Base interactions energy: -328.287 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.204 local terms energy: -173.689267 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -42.818 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -468.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.639317 (E_RNA) where: Base-Base interactions energy: -296.382 where: short stacking energy: -116.261 Base-Backbone interact. energy: 3.979 local terms energy: -176.235739 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -32.317 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -461.077050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.124442 (E_RNA) where: Base-Base interactions energy: -303.996 where: short stacking energy: -124.191 Base-Backbone interact. energy: 0.381 local terms energy: -157.509156 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -31.804 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -380.934804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.934804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.102238 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.480 local terms energy: -149.610481 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -21.328 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -378.872870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.119299 (E_RNA) where: Base-Base interactions energy: -240.071 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.277 local terms energy: -138.771864 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -18.917 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -352.092705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.092705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.341210 (E_RNA) where: Base-Base interactions energy: -217.748 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.674 local terms energy: -133.919386 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -14.620 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -362.808390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.808390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.444944 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -95.285 Base-Backbone interact. energy: -1.838 local terms energy: -132.715251 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -26.854 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -594.844224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033243 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.234 local terms energy: -201.486090 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -53.803 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -553.729882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869437 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -148.021 Base-Backbone interact. energy: -2.139 local terms energy: -164.763511 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -40.245 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -541.765622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.811521 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.199 local terms energy: -185.408863 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.562 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: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -516.545351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682430 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -134.161 Base-Backbone interact. energy: 2.449 local terms energy: -170.703988 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -44.584 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -466.464648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.464648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674796 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.349 local terms energy: -167.587986 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -38.399 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: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -456.250206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.250206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.361468 (E_RNA) where: Base-Base interactions energy: -298.808 where: short stacking energy: -119.782 Base-Backbone interact. energy: -0.405 local terms energy: -157.148224 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -32.902 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -378.647401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.647401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084666 (E_RNA) where: Base-Base interactions energy: -236.896 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.602 local terms energy: -141.586043 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -27.063 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -377.283383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.596325 (E_RNA) where: Base-Base interactions energy: -249.279 where: short stacking energy: -92.914 Base-Backbone interact. energy: -0.442 local terms energy: -127.874848 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -26.146 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -365.660364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.660364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755929 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -92.549 Base-Backbone interact. energy: -1.087 local terms energy: -130.051696 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -16.086 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -348.068948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.068948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.282296 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.309 local terms energy: -122.538209 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -22.242 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -594.534790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567909 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.290 local terms energy: -193.625049 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -56.390 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -574.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247825 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -150.005 Base-Backbone interact. energy: -0.573 local terms energy: -173.942060 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -45.502 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -546.929486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.929486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.180068 (E_RNA) where: Base-Base interactions energy: -370.289 where: short stacking energy: -153.795 Base-Backbone interact. energy: -1.146 local terms energy: -175.744562 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -44.954 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -498.959513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.886968 (E_RNA) where: Base-Base interactions energy: -328.986 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.600 local terms energy: -170.301164 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.927 (S_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: 56 Temperature: 1.100000 Total energy: -492.561519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.561519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.880112 (E_RNA) where: Base-Base interactions energy: -310.934 where: short stacking energy: -140.402 Base-Backbone interact. energy: 0.786 local terms energy: -182.731749 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -47.547 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -456.502642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.502642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718647 (E_RNA) where: Base-Base interactions energy: -296.912 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.206 local terms energy: -159.601103 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -40.446 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -394.985382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.985382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.168732 (E_RNA) where: Base-Base interactions energy: -257.001 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.568 local terms energy: -137.599050 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -26.377 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -382.988751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.988751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460988 (E_RNA) where: Base-Base interactions energy: -234.391 where: short stacking energy: -95.875 Base-Backbone interact. energy: -1.072 local terms energy: -147.998463 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -23.457 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -362.470424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.470424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.129569 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -109.481 Base-Backbone interact. energy: 0.496 local terms energy: -128.693346 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -31.358 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: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -357.900463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.900463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.118870 (E_RNA) where: Base-Base interactions energy: -222.529 where: short stacking energy: -90.682 Base-Backbone interact. energy: -2.476 local terms energy: -133.114299 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -18.058 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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -593.901404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901404 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.114 local terms energy: -181.069317 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -556.331076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715097 (E_RNA) where: Base-Base interactions energy: -381.416 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.944 local terms energy: -174.355009 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -41.560 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -542.827058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.984198 (E_RNA) where: Base-Base interactions energy: -355.004 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.337 local terms energy: -187.643249 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.114 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -481.278767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.278767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.398037 (E_RNA) where: Base-Base interactions energy: -319.122 where: short stacking energy: -139.498 Base-Backbone interact. energy: -1.203 local terms energy: -161.072951 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -31.276 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -493.822599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.822599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.050687 (E_RNA) where: Base-Base interactions energy: -330.710 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.819 local terms energy: -162.521844 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -41.089 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -439.055903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.338821 (E_RNA) where: Base-Base interactions energy: -302.360 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.765 local terms energy: -136.213296 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -32.882 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -442.030063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.030063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.299526 (E_RNA) where: Base-Base interactions energy: -291.126 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.676 local terms energy: -150.497938 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -31.498 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -377.725378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.725378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125401 (E_RNA) where: Base-Base interactions energy: -233.748 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.378 local terms energy: -143.999803 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -23.331 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -362.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.540913 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.474 local terms energy: -137.899875 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -27.589 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -354.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.228240 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -90.964 Base-Backbone interact. energy: 0.132 local terms energy: -123.344160 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -19.974 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -581.139398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417442 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -142.551 Base-Backbone interact. energy: -1.211 local terms energy: -185.407457 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -45.072 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -593.249001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364718 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.627 local terms energy: -189.119548 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.724 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -545.390412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521627 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -156.828 Base-Backbone interact. energy: 0.190 local terms energy: -177.874770 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.167 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: 58 Temperature: 1.050000 Total energy: -502.280754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.280754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.591864 (E_RNA) where: Base-Base interactions energy: -323.462 where: short stacking energy: -142.856 Base-Backbone interact. energy: 1.170 local terms energy: -180.299325 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -42.274 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -492.467248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.571279 (E_RNA) where: Base-Base interactions energy: -322.868 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.183 local terms energy: -169.520640 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -33.561 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -455.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.416463 (E_RNA) where: Base-Base interactions energy: -310.507 where: short stacking energy: -128.026 Base-Backbone interact. energy: -2.085 local terms energy: -142.824408 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -29.502 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -438.763750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.852628 (E_RNA) where: Base-Base interactions energy: -295.042 where: short stacking energy: -127.069 Base-Backbone interact. energy: 0.262 local terms energy: -144.072674 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -31.247 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -383.873978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.873978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.051191 (E_RNA) where: Base-Base interactions energy: -244.409 where: short stacking energy: -110.211 Base-Backbone interact. energy: 4.466 local terms energy: -144.108181 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -29.659 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -361.714216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077825 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.425 local terms energy: -132.237000 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -26.966 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: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -366.084940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.084940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.342945 (E_RNA) where: Base-Base interactions energy: -229.377 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.162 local terms energy: -136.804515 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -18.749 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -592.245772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394876 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.691 local terms energy: -177.542047 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.851 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -583.743933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988862 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.285 local terms energy: -185.270567 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.797 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -557.474914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578115 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.567 local terms energy: -184.155126 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.228 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -512.394231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.394231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491901 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.087 local terms energy: -180.738043 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -36.931 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -488.112685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.112685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.419175 (E_RNA) where: Base-Base interactions energy: -312.920 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.343 local terms energy: -175.156283 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -40.550 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -441.977733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.977733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.384439 (E_RNA) where: Base-Base interactions energy: -292.575 where: short stacking energy: -124.492 Base-Backbone interact. energy: -1.053 local terms energy: -148.756432 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -31.167 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -399.018434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265436 (E_RNA) where: Base-Base interactions energy: -258.552 where: short stacking energy: -109.022 Base-Backbone interact. energy: -0.531 local terms energy: -140.182269 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -36.226 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -371.229658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.229658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305538 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -88.992 Base-Backbone interact. energy: -1.526 local terms energy: -131.114012 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -9.081 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -386.251850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.251850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.168064 (E_RNA) where: Base-Base interactions energy: -259.292 where: short stacking energy: -101.885 Base-Backbone interact. energy: -0.636 local terms energy: -127.240091 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.916 (S_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: 59 Temperature: 1.350000 Total energy: -355.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.008163 (E_RNA) where: Base-Base interactions energy: -216.122 where: short stacking energy: -93.491 Base-Backbone interact. energy: 1.523 local terms energy: -141.408850 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -21.431 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -601.538426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646381 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.453 local terms energy: -192.155433 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -55.795 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -583.888963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121061 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.906 local terms energy: -189.208872 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.702 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -538.838708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865158 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.079 local terms energy: -180.408065 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -43.546 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: 60 Temperature: 1.050000 Total energy: -522.914395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.118581 (E_RNA) where: Base-Base interactions energy: -353.257 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.183 local terms energy: -169.679392 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -46.812 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -464.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.889323 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -125.780 Base-Backbone interact. energy: -1.677 local terms energy: -171.270654 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -44.478 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -460.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.497984 (E_RNA) where: Base-Base interactions energy: -298.717 where: short stacking energy: -121.349 Base-Backbone interact. energy: -0.207 local terms energy: -161.574904 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -41.029 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -393.608638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.608638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839681 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.073 local terms energy: -146.715666 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -21.141 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -379.618308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.618308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.801990 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -95.300 Base-Backbone interact. energy: -1.763 local terms energy: -135.056980 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -17.649 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -359.572435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.572435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.808073 (E_RNA) where: Base-Base interactions energy: -224.355 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.724 local terms energy: -134.729809 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -15.801 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -350.122228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.122228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331458 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.298 local terms energy: -114.912354 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -13.741 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -602.171239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235302 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -158.363 Base-Backbone interact. energy: -2.155 local terms energy: -198.900595 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -51.567 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -586.219366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.219366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312805 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -150.098 Base-Backbone interact. energy: 0.572 local terms energy: -197.843414 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.573 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -550.881150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.106292 (E_RNA) where: Base-Base interactions energy: -357.196 where: short stacking energy: -156.219 Base-Backbone interact. energy: -1.424 local terms energy: -192.486106 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -46.459 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -538.203837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203837 (E_RNA) where: Base-Base interactions energy: -358.862 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.267 local terms energy: -179.075047 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -466.293556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.293556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.468820 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -122.344 Base-Backbone interact. energy: 0.652 local terms energy: -154.540056 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -33.631 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -429.708337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.708337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051898 (E_RNA) where: Base-Base interactions energy: -278.800 where: short stacking energy: -121.075 Base-Backbone interact. energy: -0.880 local terms energy: -150.371739 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -27.251 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -389.380378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557460 (E_RNA) where: Base-Base interactions energy: -242.790 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.297 local terms energy: -146.470408 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -27.575 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -374.264979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.264979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404540 (E_RNA) where: Base-Base interactions energy: -243.010 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.826 local terms energy: -130.569007 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -26.194 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -388.991942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.991942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.124432 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -91.584 Base-Backbone interact. energy: -0.281 local terms energy: -143.612222 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -25.009 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -348.509894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.509894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.070046 (E_RNA) where: Base-Base interactions energy: -213.032 where: short stacking energy: -90.049 Base-Backbone interact. energy: -0.557 local terms energy: -135.481921 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -20.536 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -596.104997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127689 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -161.022 Base-Backbone interact. energy: -1.160 local terms energy: -194.947288 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -49.165 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -585.774434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133778 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -160.355 Base-Backbone interact. energy: -1.139 local terms energy: -182.351182 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -51.543 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -549.289073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.437262 (E_RNA) where: Base-Base interactions energy: -363.622 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.957 local terms energy: -186.772050 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -45.558 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -539.503643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.503643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694031 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.501 local terms energy: -184.425157 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -43.295 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -462.821760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.821760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244324 (E_RNA) where: Base-Base interactions energy: -292.305 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.375 local terms energy: -170.563880 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -37.036 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -422.585235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.585235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.050383 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -113.970 Base-Backbone interact. energy: -1.381 local terms energy: -146.382568 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -25.104 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -382.045218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053064 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -101.767 Base-Backbone interact. energy: 0.868 local terms energy: -150.242013 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -388.402608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.402608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.513200 (E_RNA) where: Base-Base interactions energy: -257.632 where: short stacking energy: -110.983 Base-Backbone interact. energy: -2.006 local terms energy: -128.874563 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -26.996 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: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -374.679270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.679270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.052537 (E_RNA) where: Base-Base interactions energy: -224.851 where: short stacking energy: -98.412 Base-Backbone interact. energy: -1.207 local terms energy: -148.995304 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -19.831 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -360.657077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.657077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.101398 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -99.885 Base-Backbone interact. energy: 0.571 local terms energy: -123.772635 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -14.561 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: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -596.526107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718251 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.805 local terms energy: -194.555786 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.821 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -573.028839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626681 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -155.521 Base-Backbone interact. energy: -1.144 local terms energy: -186.342686 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -50.761 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -543.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012380 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.649 local terms energy: -188.405805 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -47.094 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -516.636307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731648 (E_RNA) where: Base-Base interactions energy: -346.715 where: short stacking energy: -145.225 Base-Backbone interact. energy: 2.350 local terms energy: -172.366597 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -46.431 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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -459.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.061556 (E_RNA) where: Base-Base interactions energy: -294.176 where: short stacking energy: -134.638 Base-Backbone interact. energy: 1.972 local terms energy: -167.857729 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -36.059 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -397.611246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.611246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756441 (E_RNA) where: Base-Base interactions energy: -255.534 where: short stacking energy: -105.047 Base-Backbone interact. energy: -1.841 local terms energy: -140.380897 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -26.810 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -387.770961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.770961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.061445 (E_RNA) where: Base-Base interactions energy: -230.404 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.676 local terms energy: -156.981561 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -27.603 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -383.211977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.211977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395847 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -97.624 Base-Backbone interact. energy: 0.960 local terms energy: -148.553657 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -18.293 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -354.186132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365776 (E_RNA) where: Base-Base interactions energy: -224.880 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.434 local terms energy: -129.052192 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -25.143 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -355.088712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.088712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462585 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -90.549 Base-Backbone interact. energy: -2.398 local terms energy: -123.117027 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -15.667 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: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.529953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.963291 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -155.406 Base-Backbone interact. energy: 0.053 local terms energy: -200.312556 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -50.549 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -586.412838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457544 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -150.902 Base-Backbone interact. energy: -1.632 local terms energy: -180.694242 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -54.262 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -544.975374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.228079 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.229 local terms energy: -177.149353 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -47.052 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: 64 Temperature: 1.050000 Total energy: -533.233026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.306477 (E_RNA) where: Base-Base interactions energy: -357.279 where: short stacking energy: -141.628 Base-Backbone interact. energy: -0.598 local terms energy: -175.429256 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -41.813 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -460.804205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030646 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -122.332 Base-Backbone interact. energy: 2.349 local terms energy: -172.516900 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -38.598 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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -410.045746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.045746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.157694 (E_RNA) where: Base-Base interactions energy: -251.432 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.458 local terms energy: -158.267317 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -38.301 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -378.693932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.693932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.214450 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.596 local terms energy: -152.929781 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -25.855 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -387.692081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.692081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.692081 (E_RNA) where: Base-Base interactions energy: -235.309 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.395 local terms energy: -151.988654 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -25.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -382.151160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.151160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232447 (E_RNA) where: Base-Base interactions energy: -230.364 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.520 local terms energy: -151.348353 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -22.851 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -346.313843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.313843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447209 (E_RNA) where: Base-Base interactions energy: -202.825 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.284 local terms energy: -143.337972 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -22.288 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -600.592236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772369 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.223 local terms energy: -190.509585 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.652 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -581.117078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216014 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -153.872 Base-Backbone interact. energy: -1.529 local terms energy: -179.461149 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.675 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: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -528.043503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.043503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.126396 (E_RNA) where: Base-Base interactions energy: -347.632 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.324 local terms energy: -180.170087 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -47.828 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: 65 Temperature: 1.050000 Total energy: -521.878327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.951932 (E_RNA) where: Base-Base interactions energy: -339.584 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.746 local terms energy: -181.622101 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -45.574 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: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -444.187361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.187361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.398107 (E_RNA) where: Base-Base interactions energy: -276.080 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.214 local terms energy: -168.104339 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -30.347 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -424.078252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.078252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.112743 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -110.097 Base-Backbone interact. energy: 1.866 local terms energy: -155.170587 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -30.263 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -374.357031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.357031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922470 (E_RNA) where: Base-Base interactions energy: -224.777 where: short stacking energy: -104.913 Base-Backbone interact. energy: -0.282 local terms energy: -149.863295 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -27.985 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -404.699734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.065811 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -107.740 Base-Backbone interact. energy: -0.349 local terms energy: -147.586283 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -30.967 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -370.353707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.353707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.513791 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -93.043 Base-Backbone interact. energy: 1.246 local terms energy: -138.938213 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -27.381 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -341.383683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.383683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.539727 (E_RNA) where: Base-Base interactions energy: -226.592 where: short stacking energy: -87.784 Base-Backbone interact. energy: 2.526 local terms energy: -117.473774 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -13.838 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -613.537591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.537591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655734 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -169.512 Base-Backbone interact. energy: -1.043 local terms energy: -191.230595 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -52.960 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: 66 Temperature: 0.950000 Total energy: -571.136506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.136506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401175 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.463 local terms energy: -170.739984 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -38.235 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: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -543.761041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779603 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.853 local terms energy: -178.927238 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -42.001 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: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -531.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794585 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.185 local terms energy: -177.440162 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -49.129 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -468.658844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.967585 (E_RNA) where: Base-Base interactions energy: -295.025 where: short stacking energy: -123.733 Base-Backbone interact. energy: 0.487 local terms energy: -174.429558 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.598 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -440.357545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.357545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.434383 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.575 local terms energy: -160.614056 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -32.549 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -378.892656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.892656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.202901 (E_RNA) where: Base-Base interactions energy: -239.051 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.461 local terms energy: -139.690967 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -18.594 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -358.159702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.971878 (E_RNA) where: Base-Base interactions energy: -218.605 where: short stacking energy: -86.866 Base-Backbone interact. energy: 4.573 local terms energy: -144.940145 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -15.417 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -367.451358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.451358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.822445 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -90.700 Base-Backbone interact. energy: -1.367 local terms energy: -139.029839 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -24.227 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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -382.274559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.274559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.967053 (E_RNA) where: Base-Base interactions energy: -256.608 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.329 local terms energy: -126.029701 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -20.959 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -605.267138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.267138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488179 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.337 local terms energy: -194.465714 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -53.226 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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -562.987064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269226 (E_RNA) where: Base-Base interactions energy: -385.391 where: short stacking energy: -146.075 Base-Backbone interact. energy: 0.571 local terms energy: -178.448813 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -42.934 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -551.619772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096617 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.735 local terms energy: -174.676115 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.015 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -536.583728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.777840 (E_RNA) where: Base-Base interactions energy: -358.303 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.391 local terms energy: -178.083743 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -45.107 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -460.923905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.923905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.199377 (E_RNA) where: Base-Base interactions energy: -292.619 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.056 local terms energy: -168.524659 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -39.143 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -450.949587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955576 (E_RNA) where: Base-Base interactions energy: -283.152 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.696 local terms energy: -167.108081 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -35.367 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -384.601653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.626630 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -102.137 Base-Backbone interact. energy: -1.165 local terms energy: -137.930902 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -24.224 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -386.913793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.913793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066847 (E_RNA) where: Base-Base interactions energy: -234.353 where: short stacking energy: -105.821 Base-Backbone interact. energy: 2.008 local terms energy: -154.721575 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -25.061 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -354.576622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620132 (E_RNA) where: Base-Base interactions energy: -224.796 where: short stacking energy: -93.545 Base-Backbone interact. energy: 0.222 local terms energy: -130.046621 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -25.296 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -354.673796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.673796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045531 (E_RNA) where: Base-Base interactions energy: -214.367 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.432 local terms energy: -140.246283 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -19.938 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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -602.277169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464727 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.720 local terms energy: -194.009968 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -52.909 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -574.375847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626118 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.164 local terms energy: -182.007361 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -53.366 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -535.651528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.651528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827148 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -146.495 Base-Backbone interact. energy: 2.031 local terms energy: -174.249245 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -42.488 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -526.951629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.005115 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.712 local terms energy: -173.603086 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.384 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -448.682707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.682707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.997857 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.166 local terms energy: -160.588080 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -33.256 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -432.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.254478 (E_RNA) where: Base-Base interactions energy: -285.689 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.568 local terms energy: -146.998182 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -38.439 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -393.527950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.527950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.570379 (E_RNA) where: Base-Base interactions energy: -256.582 where: short stacking energy: -107.948 Base-Backbone interact. energy: 1.631 local terms energy: -138.620214 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -24.204 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -383.890824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432891 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -98.502 Base-Backbone interact. energy: -0.126 local terms energy: -138.144463 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -22.892 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -365.379729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.379729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.514676 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -100.926 Base-Backbone interact. energy: 1.889 local terms energy: -129.791112 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -17.459 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -352.838309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.838309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.631898 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.089 local terms energy: -141.355638 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -19.567 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -600.820818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996603 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -165.038 Base-Backbone interact. energy: -1.150 local terms energy: -195.943481 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.344 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -573.724022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817478 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -133.669 Base-Backbone interact. energy: -2.837 local terms energy: -195.300947 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -50.663 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -543.105829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347582 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.007 local terms energy: -171.093962 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -46.312 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -534.029558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.231682 (E_RNA) where: Base-Base interactions energy: -353.244 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.857 local terms energy: -180.130767 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -47.566 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -472.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975333 (E_RNA) where: Base-Base interactions energy: -304.762 where: short stacking energy: -139.816 Base-Backbone interact. energy: 0.167 local terms energy: -168.379598 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -457.111108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.111108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.542188 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -120.740 Base-Backbone interact. energy: 0.461 local terms energy: -154.446393 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -33.036 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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -421.582437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.695624 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -104.132 Base-Backbone interact. energy: 0.244 local terms energy: -147.697378 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -27.505 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -391.758592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.892634 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -94.490 Base-Backbone interact. energy: 0.105 local terms energy: -150.687456 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -23.014 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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -385.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.289659 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.267 local terms energy: -146.794243 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -24.929 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -346.087230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.087230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.309387 (E_RNA) where: Base-Base interactions energy: -214.748 where: short stacking energy: -88.874 Base-Backbone interact. energy: 0.179 local terms energy: -131.740612 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -14.852 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.765045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.765045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876597 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.565 local terms energy: -182.171065 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -45.484 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: 70 Temperature: 0.950000 Total energy: -575.230423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482486 (E_RNA) where: Base-Base interactions energy: -382.215 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.987 local terms energy: -192.280612 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -49.605 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -541.929521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994587 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.204 local terms energy: -182.979689 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -46.156 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -546.036152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.036152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281685 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.243 local terms energy: -176.318763 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -46.816 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -446.737849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.737849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.763963 (E_RNA) where: Base-Base interactions energy: -281.136 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.467 local terms energy: -165.161195 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -32.975 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -448.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705855 (E_RNA) where: Base-Base interactions energy: -302.572 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.411 local terms energy: -145.723377 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -29.585 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -400.694796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.976560 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -107.286 Base-Backbone interact. energy: 0.153 local terms energy: -144.362262 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -25.971 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -372.348341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.348341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.816842 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.620 local terms energy: -125.077304 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -24.368 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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -371.398254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.398254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478906 (E_RNA) where: Base-Base interactions energy: -249.921 where: short stacking energy: -93.387 Base-Backbone interact. energy: 0.335 local terms energy: -121.892940 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -20.533 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -346.451542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.451542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.131910 (E_RNA) where: Base-Base interactions energy: -212.261 where: short stacking energy: -94.037 Base-Backbone interact. energy: -1.052 local terms energy: -133.819724 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.680 (S_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: 71 Temperature: 0.900000 Total energy: -609.496072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.091869 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.881 local terms energy: -200.310850 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -50.176 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -569.957423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046654 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -146.549 Base-Backbone interact. energy: -1.056 local terms energy: -189.728911 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -45.553 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -545.683291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743460 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.716 local terms energy: -177.731504 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.264 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -493.478473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.478473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645290 (E_RNA) where: Base-Base interactions energy: -319.141 where: short stacking energy: -141.736 Base-Backbone interact. energy: 0.260 local terms energy: -174.763822 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -43.659 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -512.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262062 (E_RNA) where: Base-Base interactions energy: -341.956 where: short stacking energy: -121.610 Base-Backbone interact. energy: 0.636 local terms energy: -170.941902 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -36.325 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -459.264246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.264246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.455911 (E_RNA) where: Base-Base interactions energy: -292.822 where: short stacking energy: -119.169 Base-Backbone interact. energy: 0.844 local terms energy: -167.478656 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -30.935 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -386.582381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.582381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885559 (E_RNA) where: Base-Base interactions energy: -255.648 where: short stacking energy: -109.579 Base-Backbone interact. energy: -1.105 local terms energy: -130.132308 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -23.325 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -435.090498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.090498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.436546 (E_RNA) where: Base-Base interactions energy: -263.564 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.700 local terms energy: -171.172403 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -32.963 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: 71 Temperature: 1.300000 Total energy: -373.052907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.052907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547337 (E_RNA) where: Base-Base interactions energy: -234.675 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.183 local terms energy: -138.688945 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -24.978 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -372.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.401527 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.615 local terms energy: -140.701724 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -28.563 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -585.306207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636032 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.541 local terms energy: -188.006288 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -46.443 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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -594.062285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275796 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.615 local terms energy: -195.532533 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.886 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -531.324646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.324646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630120 (E_RNA) where: Base-Base interactions energy: -349.199 where: short stacking energy: -142.665 Base-Backbone interact. energy: -1.044 local terms energy: -181.386987 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -40.660 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: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -488.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.548291 (E_RNA) where: Base-Base interactions energy: -304.470 where: short stacking energy: -135.967 Base-Backbone interact. energy: -1.139 local terms energy: -182.940005 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -44.294 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -531.788446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981142 (E_RNA) where: Base-Base interactions energy: -343.475 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.122 local terms energy: -188.383909 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -43.047 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -441.046729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.046729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.166082 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.365 local terms energy: -143.559262 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -27.540 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -429.418495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.418495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.581438 (E_RNA) where: Base-Base interactions energy: -281.805 where: short stacking energy: -111.504 Base-Backbone interact. energy: -1.022 local terms energy: -146.754316 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -36.527 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -361.704360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.704360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.210973 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -95.858 Base-Backbone interact. energy: -0.303 local terms energy: -140.613812 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -20.545 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -374.423747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.423747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.637955 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -104.943 Base-Backbone interact. energy: 2.316 local terms energy: -131.383068 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -20.278 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: 72 Temperature: 1.350000 Total energy: -368.744235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.087576 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -94.190 Base-Backbone interact. energy: 0.555 local terms energy: -140.805173 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.406 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -597.185021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.504374 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -156.576 Base-Backbone interact. energy: -1.395 local terms energy: -199.300208 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -51.940 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.254885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.530022 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.683 local terms energy: -198.281853 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -55.140 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -533.717278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.890741 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.241 local terms energy: -175.695210 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -38.979 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -485.636497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.821243 (E_RNA) where: Base-Base interactions energy: -304.881 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.369 local terms energy: -180.571060 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -40.783 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: 73 Temperature: 1.100000 Total energy: -516.278908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574625 (E_RNA) where: Base-Base interactions energy: -345.764 where: short stacking energy: -127.278 Base-Backbone interact. energy: -0.590 local terms energy: -170.220181 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -40.816 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -451.904091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.904091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.276667 (E_RNA) where: Base-Base interactions energy: -285.614 where: short stacking energy: -114.938 Base-Backbone interact. energy: -0.791 local terms energy: -165.871907 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -34.060 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -442.564703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.564703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.684814 (E_RNA) where: Base-Base interactions energy: -285.810 where: short stacking energy: -115.842 Base-Backbone interact. energy: 0.286 local terms energy: -157.160345 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -33.493 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -385.614133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.703624 (E_RNA) where: Base-Base interactions energy: -238.876 where: short stacking energy: -98.277 Base-Backbone interact. energy: 1.516 local terms energy: -148.343638 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -30.652 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -383.900577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.900577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.988242 (E_RNA) where: Base-Base interactions energy: -253.069 where: short stacking energy: -101.480 Base-Backbone interact. energy: 2.113 local terms energy: -133.032388 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -20.605 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -363.519860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.519860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672537 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -95.329 Base-Backbone interact. energy: -1.462 local terms energy: -129.178858 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -15.159 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.521363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.521363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584855 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -159.455 Base-Backbone interact. energy: -1.296 local terms energy: -193.828858 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -50.243 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -575.290092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515042 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -147.234 Base-Backbone interact. energy: -1.847 local terms energy: -175.453449 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -45.272 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -487.410191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.423564 (E_RNA) where: Base-Base interactions energy: -311.978 where: short stacking energy: -128.235 Base-Backbone interact. energy: 0.089 local terms energy: -175.533962 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -36.537 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -532.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.790518 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.281 local terms energy: -181.745524 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -43.551 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: 74 Temperature: 1.100000 Total energy: -512.180054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.180054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.498062 (E_RNA) where: Base-Base interactions energy: -347.107 where: short stacking energy: -138.629 Base-Backbone interact. energy: 0.535 local terms energy: -165.926726 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -34.708 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -464.237946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.572054 (E_RNA) where: Base-Base interactions energy: -291.279 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.822 local terms energy: -172.471114 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -39.170 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -452.816138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.816138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000389 (E_RNA) where: Base-Base interactions energy: -290.727 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.233 local terms energy: -162.040736 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -36.801 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -374.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.268605 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -95.264 Base-Backbone interact. energy: -1.646 local terms energy: -142.305942 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -23.800 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -386.217096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.430487 (E_RNA) where: Base-Base interactions energy: -249.458 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.405 local terms energy: -136.567938 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -20.423 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -366.857718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.043288 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -95.586 Base-Backbone interact. energy: -1.001 local terms energy: -131.408448 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -16.565 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -597.258971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293721 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.325 local terms energy: -198.711360 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.298 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: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.462147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.658615 (E_RNA) where: Base-Base interactions energy: -398.955 where: short stacking energy: -149.467 Base-Backbone interact. energy: -1.204 local terms energy: -177.500224 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.052 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -486.232855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.288609 (E_RNA) where: Base-Base interactions energy: -309.104 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.086 local terms energy: -177.098870 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -38.175 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -524.074947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.074947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427194 (E_RNA) where: Base-Base interactions energy: -360.654 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.249 local terms energy: -163.524445 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -41.326 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -506.670978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.844012 (E_RNA) where: Base-Base interactions energy: -341.665 where: short stacking energy: -134.970 Base-Backbone interact. energy: 1.581 local terms energy: -166.760559 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -44.765 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -458.198929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.198929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.261023 (E_RNA) where: Base-Base interactions energy: -293.195 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.797 local terms energy: -164.269076 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -32.080 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -404.052254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.052254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.138521 (E_RNA) where: Base-Base interactions energy: -250.400 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.275 local terms energy: -153.463438 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -28.339 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -371.479455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.479455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.596969 (E_RNA) where: Base-Base interactions energy: -230.633 where: short stacking energy: -92.651 Base-Backbone interact. energy: -0.228 local terms energy: -140.736456 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -22.796 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -344.861567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.113018 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.632 local terms energy: -118.661582 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -14.129 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -339.381320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.381320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.478916 (E_RNA) where: Base-Base interactions energy: -215.537 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.978 local terms energy: -122.963977 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -15.685 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -602.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647157 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.917 local terms energy: -182.083630 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -51.550 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -586.581635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691738 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -158.741 Base-Backbone interact. energy: -1.173 local terms energy: -183.983990 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -53.401 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -533.851279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943234 (E_RNA) where: Base-Base interactions energy: -358.097 where: short stacking energy: -144.722 Base-Backbone interact. energy: -0.242 local terms energy: -175.604214 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -43.067 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -487.420808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.420808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.102575 (E_RNA) where: Base-Base interactions energy: -315.602 where: short stacking energy: -134.623 Base-Backbone interact. energy: 0.030 local terms energy: -172.530239 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.180 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -493.719945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.719945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.046795 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -126.425 Base-Backbone interact. energy: 0.268 local terms energy: -168.550232 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.760 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -453.092448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.092448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243336 (E_RNA) where: Base-Base interactions energy: -297.751 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.475 local terms energy: -155.017375 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -29.855 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -400.012276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.012276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.115147 (E_RNA) where: Base-Base interactions energy: -251.579 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.266 local terms energy: -148.269908 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -33.926 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -378.122383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.122383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.392068 (E_RNA) where: Base-Base interactions energy: -229.180 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.020 local terms energy: -149.192397 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -16.459 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -366.098207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.098207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.236114 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.792 local terms energy: -139.980696 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -27.765 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -352.955338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.955338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226136 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.706 local terms energy: -141.885382 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -17.205 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.630010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724153 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -165.933 Base-Backbone interact. energy: -1.248 local terms energy: -185.731365 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -53.147 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -578.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145687 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -160.102 Base-Backbone interact. energy: -1.357 local terms energy: -178.566103 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.684 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -547.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878438 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.893 local terms energy: -180.478736 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -42.379 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -518.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429159 (E_RNA) where: Base-Base interactions energy: -349.664 where: short stacking energy: -139.941 Base-Backbone interact. energy: -2.339 local terms energy: -166.425676 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -44.093 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -479.559358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.559358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.769232 (E_RNA) where: Base-Base interactions energy: -320.094 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.594 local terms energy: -159.081276 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.497 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -464.155076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.155076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.206073 (E_RNA) where: Base-Base interactions energy: -296.294 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.807 local terms energy: -167.105443 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -38.125 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -392.654008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.654008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917229 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -114.923 Base-Backbone interact. energy: -1.379 local terms energy: -136.652581 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -26.141 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -387.802092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.802092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.020426 (E_RNA) where: Base-Base interactions energy: -249.562 where: short stacking energy: -98.099 Base-Backbone interact. energy: 1.184 local terms energy: -139.642746 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -26.290 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -357.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.848139 (E_RNA) where: Base-Base interactions energy: -233.996 where: short stacking energy: -93.894 Base-Backbone interact. energy: 2.443 local terms energy: -126.295620 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -12.195 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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -354.365077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.365077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.846825 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -85.262 Base-Backbone interact. energy: -1.108 local terms energy: -141.231940 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -19.573 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -601.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291747 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.691 local terms energy: -201.819846 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -51.508 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -546.030447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.030447 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.152 local terms energy: -189.472552 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -537.898776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124028 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.119 local terms energy: -172.514000 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -42.023 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -534.097229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.097229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.197815 (E_RNA) where: Base-Base interactions energy: -358.632 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.228 local terms energy: -175.337398 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.347 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -469.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801976 (E_RNA) where: Base-Base interactions energy: -304.592 where: short stacking energy: -137.576 Base-Backbone interact. energy: 4.316 local terms energy: -169.525896 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -39.671 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -443.507766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.507766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062299 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -117.544 Base-Backbone interact. energy: 0.791 local terms energy: -166.517016 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -38.876 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: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -422.904752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.904752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.289945 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.271 local terms energy: -146.062771 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -27.975 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -364.486702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.486702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.747510 (E_RNA) where: Base-Base interactions energy: -230.454 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.715 local terms energy: -133.578252 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -19.945 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -360.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.421132 (E_RNA) where: Base-Base interactions energy: -217.133 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.180 local terms energy: -144.108791 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -356.652014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.652014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.319804 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -93.337 Base-Backbone interact. energy: 0.524 local terms energy: -128.434173 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -21.824 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -603.969212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995611 (E_RNA) where: Base-Base interactions energy: -414.989 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.680 local terms energy: -188.326643 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.835 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -564.559180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.559180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585358 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -143.056 Base-Backbone interact. energy: -0.142 local terms energy: -192.631879 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -45.291 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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -528.970269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.314197 (E_RNA) where: Base-Base interactions energy: -343.426 where: short stacking energy: -141.059 Base-Backbone interact. energy: 1.495 local terms energy: -187.382991 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -45.075 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -534.670747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.806236 (E_RNA) where: Base-Base interactions energy: -358.742 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.644 local terms energy: -175.419807 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.785 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: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -464.113948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.623394 (E_RNA) where: Base-Base interactions energy: -311.669 where: short stacking energy: -129.214 Base-Backbone interact. energy: -1.313 local terms energy: -151.641319 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -30.622 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -468.912576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.912576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.998616 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -134.123 Base-Backbone interact. energy: -1.202 local terms energy: -160.901431 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -35.893 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -422.958804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.958804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.418271 (E_RNA) where: Base-Base interactions energy: -275.711 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.593 local terms energy: -147.113907 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -32.084 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -376.994551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.258644 (E_RNA) where: Base-Base interactions energy: -231.086 where: short stacking energy: -100.175 Base-Backbone interact. energy: 1.615 local terms energy: -147.787616 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -24.726 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -363.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.341203 (E_RNA) where: Base-Base interactions energy: -236.681 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.266 local terms energy: -127.394305 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -23.682 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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -347.719010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.719010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.312545 (E_RNA) where: Base-Base interactions energy: -207.443 where: short stacking energy: -85.867 Base-Backbone interact. energy: 0.383 local terms energy: -141.252719 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -15.773 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -617.730877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.730877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.776727 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.600 local terms energy: -199.090646 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -53.939 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: 80 Temperature: 0.950000 Total energy: -551.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594783 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.450 local terms energy: -177.830706 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.625 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -542.397739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.443384 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -145.359 Base-Backbone interact. energy: -1.110 local terms energy: -170.894642 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -36.794 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -545.013742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245119 (E_RNA) where: Base-Base interactions energy: -357.744 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.200 local terms energy: -187.301101 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -52.036 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: 80 Temperature: 1.100000 Total energy: -506.861615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.861615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.280397 (E_RNA) where: Base-Base interactions energy: -335.340 where: short stacking energy: -144.867 Base-Backbone interact. energy: -1.544 local terms energy: -170.395928 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.385 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -441.560202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.560202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.814292 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.094 local terms energy: -165.496296 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -33.972 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -444.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.162087 (E_RNA) where: Base-Base interactions energy: -283.822 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.605 local terms energy: -159.735541 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -34.026 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -372.758963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.758963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959826 (E_RNA) where: Base-Base interactions energy: -237.170 where: short stacking energy: -95.255 Base-Backbone interact. energy: 0.171 local terms energy: -135.961082 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -15.534 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: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -362.612949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.612949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010608 (E_RNA) where: Base-Base interactions energy: -231.542 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.995 local terms energy: -130.473928 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -19.432 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -356.045135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.735101 (E_RNA) where: Base-Base interactions energy: -226.527 where: short stacking energy: -101.296 Base-Backbone interact. energy: -0.280 local terms energy: -130.928776 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -23.348 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -620.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.226516 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.172 local terms energy: -195.361132 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -52.599 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -551.692175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.806267 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.023 local terms energy: -197.264329 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -45.188 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -548.590391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840914 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -145.998 Base-Backbone interact. energy: 0.289 local terms energy: -178.557592 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -48.372 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -526.375519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.375519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375519 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -137.431 Base-Backbone interact. energy: -1.140 local terms energy: -183.205433 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -443.356173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.356173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.596225 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.351 local terms energy: -147.597612 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -24.821 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: 81 Temperature: 1.150000 Total energy: -437.020264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.020264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.255592 (E_RNA) where: Base-Base interactions energy: -283.087 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.257 local terms energy: -153.911609 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -29.420 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -449.926475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.926475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.454520 (E_RNA) where: Base-Base interactions energy: -300.147 where: short stacking energy: -130.422 Base-Backbone interact. energy: 0.841 local terms energy: -151.147760 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -38.713 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: 81 Temperature: 1.250000 Total energy: -379.152124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.152124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.229659 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.656 local terms energy: -150.313641 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -26.956 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -353.323155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.323155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.850773 (E_RNA) where: Base-Base interactions energy: -219.849 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.372 local terms energy: -133.629512 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -21.466 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -347.077471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.077471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.570357 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -81.547 Base-Backbone interact. energy: -0.418 local terms energy: -125.831743 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -7.742 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -602.344248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547374 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -152.155 Base-Backbone interact. energy: -1.347 local terms energy: -198.757273 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -49.493 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -542.152789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.243295 (E_RNA) where: Base-Base interactions energy: -353.158 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.560 local terms energy: -188.525089 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -42.534 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: 82 Temperature: 1.000000 Total energy: -533.043422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800289 (E_RNA) where: Base-Base interactions energy: -350.432 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.738 local terms energy: -182.630349 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.757 (S_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: 82 Temperature: 1.050000 Total energy: -521.247490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469733 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.029 local terms energy: -165.752163 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -43.125 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -462.420584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.420584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.547187 (E_RNA) where: Base-Base interactions energy: -309.747 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.453 local terms energy: -152.346856 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -38.436 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -454.240943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.240943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.662933 (E_RNA) where: Base-Base interactions energy: -295.423 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.452 local terms energy: -158.787224 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -35.753 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -391.250078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.250078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.638128 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.120 local terms energy: -147.721835 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -29.005 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -411.373327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.373327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.774612 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -106.050 Base-Backbone interact. energy: 0.137 local terms energy: -153.826194 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -25.555 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: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -378.652342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.781913 (E_RNA) where: Base-Base interactions energy: -243.130 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.312 local terms energy: -135.339524 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -22.717 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -342.778781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.310384 (E_RNA) where: Base-Base interactions energy: -206.978 where: short stacking energy: -82.549 Base-Backbone interact. energy: -0.553 local terms energy: -135.779303 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -17.019 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -601.435053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601136 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -170.426 Base-Backbone interact. energy: 0.098 local terms energy: -188.358496 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -53.592 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -537.521374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.521374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.581285 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.687 local terms energy: -176.221772 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -43.845 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -515.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.018150 (E_RNA) where: Base-Base interactions energy: -330.664 where: short stacking energy: -147.918 Base-Backbone interact. energy: 1.186 local terms energy: -186.540092 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.661 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -544.632108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891512 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.424 local terms energy: -176.406812 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -45.340 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -457.586639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.586639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.858295 (E_RNA) where: Base-Base interactions energy: -285.540 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.535 local terms energy: -171.783565 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -34.741 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -441.218599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.401585 (E_RNA) where: Base-Base interactions energy: -280.743 where: short stacking energy: -119.908 Base-Backbone interact. energy: 0.422 local terms energy: -161.081201 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -29.378 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -388.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.363577 (E_RNA) where: Base-Base interactions energy: -249.458 where: short stacking energy: -110.485 Base-Backbone interact. energy: 2.438 local terms energy: -141.342800 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -26.514 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: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -420.879651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.281890 (E_RNA) where: Base-Base interactions energy: -285.651 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.266 local terms energy: -135.364888 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.313 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -392.895074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.895074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.105359 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -107.233 Base-Backbone interact. energy: 0.395 local terms energy: -142.296803 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -26.637 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -355.477759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.584115 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -103.276 Base-Backbone interact. energy: -0.029 local terms energy: -117.880043 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -21.708 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: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -597.491716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616831 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.961 local terms energy: -195.987895 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -49.840 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -538.779363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.779363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925943 (E_RNA) where: Base-Base interactions energy: -355.352 where: short stacking energy: -139.078 Base-Backbone interact. energy: -0.095 local terms energy: -183.479359 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -41.695 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -544.479572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.479572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.573569 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -153.338 Base-Backbone interact. energy: -1.212 local terms energy: -176.078758 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.635 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -517.877940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.877940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.968586 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.069 local terms energy: -172.330945 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.120 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -462.261357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.261357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.716875 (E_RNA) where: Base-Base interactions energy: -294.756 where: short stacking energy: -128.672 Base-Backbone interact. energy: -0.189 local terms energy: -167.771629 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -41.949 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: 84 Temperature: 1.150000 Total energy: -446.182474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.182474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418064 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.523 local terms energy: -164.443706 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -29.689 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -394.835690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.835690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.088390 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.363 local terms energy: -142.617759 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.827 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -394.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.515315 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -96.131 Base-Backbone interact. energy: -1.114 local terms energy: -144.528251 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -25.689 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -361.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.894759 (E_RNA) where: Base-Base interactions energy: -213.975 where: short stacking energy: -91.383 Base-Backbone interact. energy: 2.546 local terms energy: -150.465469 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -26.971 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -407.028897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.028897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.642034 (E_RNA) where: Base-Base interactions energy: -257.827 where: short stacking energy: -109.292 Base-Backbone interact. energy: 2.630 local terms energy: -152.445578 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -31.688 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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -608.976070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.102057 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.743 local terms energy: -190.187316 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.441 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -574.829704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.889198 (E_RNA) where: Base-Base interactions energy: -385.282 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.420 local terms energy: -189.186967 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -47.222 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -532.763238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.763238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781570 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.116 local terms energy: -185.526581 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -40.707 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -550.128602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238911 (E_RNA) where: Base-Base interactions energy: -368.414 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.566 local terms energy: -181.258761 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.117 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -449.069051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.069051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.087450 (E_RNA) where: Base-Base interactions energy: -292.535 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.513 local terms energy: -156.038814 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -37.916 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: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -456.361549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.361549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.561428 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -107.330 Base-Backbone interact. energy: 4.793 local terms energy: -156.019212 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -27.363 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -442.182232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.182232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.845029 (E_RNA) where: Base-Base interactions energy: -275.822 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.289 local terms energy: -166.733657 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -32.427 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -389.904095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.904095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484084 (E_RNA) where: Base-Base interactions energy: -249.564 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.151 local terms energy: -140.769352 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -22.724 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -362.726596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.026496 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -88.299 Base-Backbone interact. energy: 0.347 local terms energy: -128.236145 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -23.099 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -371.300032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.300032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.725565 (E_RNA) where: Base-Base interactions energy: -224.531 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.113 local terms energy: -147.081393 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -33.557 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: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -609.897210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189214 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.912 local terms energy: -199.834774 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -53.411 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -568.885935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917419 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -147.450 Base-Backbone interact. energy: -0.619 local terms energy: -187.832009 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -45.472 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: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -530.849412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.849412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.883972 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -146.060 Base-Backbone interact. energy: 0.004 local terms energy: -180.806547 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -42.727 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -522.115504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.115504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170417 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.493 local terms energy: -184.351358 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -36.550 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -482.223660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.223660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.536069 (E_RNA) where: Base-Base interactions energy: -310.641 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.535 local terms energy: -171.360149 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -35.534 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: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -431.339446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.339446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.813301 (E_RNA) where: Base-Base interactions energy: -273.775 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.840 local terms energy: -157.198545 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -29.468 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -431.462127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.462127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.700612 (E_RNA) where: Base-Base interactions energy: -293.939 where: short stacking energy: -115.700 Base-Backbone interact. energy: 2.007 local terms energy: -139.768834 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -24.355 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -362.981172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.981172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348482 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -91.387 Base-Backbone interact. energy: -1.393 local terms energy: -135.971175 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -21.595 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: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -370.437633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.437633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026230 (E_RNA) where: Base-Base interactions energy: -229.459 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.536 local terms energy: -141.030553 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -22.864 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -360.510663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.510663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.615368 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -108.658 Base-Backbone interact. energy: 3.559 local terms energy: -129.952743 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -21.220 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -607.106267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.106267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.205429 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.685 local terms energy: -186.916203 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -51.990 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -566.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.380021 (E_RNA) where: Base-Base interactions energy: -380.775 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.416 local terms energy: -185.188147 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -46.818 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -526.801091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948660 (E_RNA) where: Base-Base interactions energy: -348.339 where: short stacking energy: -143.573 Base-Backbone interact. energy: -0.268 local terms energy: -178.341413 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -45.802 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -537.506221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659739 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.375 local terms energy: -177.273337 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -42.712 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -470.367243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404660 (E_RNA) where: Base-Base interactions energy: -320.512 where: short stacking energy: -127.417 Base-Backbone interact. energy: -1.638 local terms energy: -148.254837 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -31.085 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -425.517362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.517362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.822238 (E_RNA) where: Base-Base interactions energy: -273.269 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.488 local terms energy: -152.064271 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -25.024 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: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -451.007398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.007398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.331659 (E_RNA) where: Base-Base interactions energy: -286.682 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.206 local terms energy: -164.444211 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -31.941 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -378.283717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.283717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943943 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.093 local terms energy: -149.279279 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.179 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: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -372.574979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.004499 (E_RNA) where: Base-Base interactions energy: -238.229 where: short stacking energy: -109.291 Base-Backbone interact. energy: 0.674 local terms energy: -135.450096 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -23.639 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -365.124684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.124684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.402835 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -88.793 Base-Backbone interact. energy: 0.164 local terms energy: -140.100681 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -23.282 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: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -592.422794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930979 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -160.559 Base-Backbone interact. energy: -1.029 local terms energy: -182.524395 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -51.884 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -561.898151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963502 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.225 local terms energy: -194.766964 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.964 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -543.761733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941680 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.688 local terms energy: -186.992454 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -44.130 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -516.899964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.899964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.197773 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.351 local terms energy: -170.833638 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -44.764 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -462.977957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.977957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.120935 (E_RNA) where: Base-Base interactions energy: -294.135 where: short stacking energy: -127.636 Base-Backbone interact. energy: -0.223 local terms energy: -168.763546 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -34.700 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -437.800256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.800256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.953956 (E_RNA) where: Base-Base interactions energy: -295.133 where: short stacking energy: -112.130 Base-Backbone interact. energy: 0.428 local terms energy: -143.249039 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -26.503 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -484.388802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.388802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457651 (E_RNA) where: Base-Base interactions energy: -320.751 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.683 local terms energy: -163.023844 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -32.837 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -434.478057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.478057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.863576 (E_RNA) where: Base-Base interactions energy: -281.011 where: short stacking energy: -120.776 Base-Backbone interact. energy: -1.769 local terms energy: -152.083720 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -38.053 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -369.928823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147538 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -98.543 Base-Backbone interact. energy: 0.072 local terms energy: -118.904564 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -23.993 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -356.382423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.382423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.803025 (E_RNA) where: Base-Base interactions energy: -222.719 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.763 local terms energy: -133.320343 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -17.077 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: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -608.940469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.940469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075305 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -164.532 Base-Backbone interact. energy: -1.000 local terms energy: -189.889640 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.707 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -568.982799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192921 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -165.549 Base-Backbone interact. energy: 0.318 local terms energy: -184.318022 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -45.523 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -559.001739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256269 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.872 local terms energy: -190.174816 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -49.938 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -523.185064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.185064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360031 (E_RNA) where: Base-Base interactions energy: -342.908 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.221 local terms energy: -180.231189 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -39.235 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: 89 Temperature: 1.100000 Total energy: -456.027230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.027230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.101664 (E_RNA) where: Base-Base interactions energy: -300.591 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.330 local terms energy: -155.180653 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.192 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -487.443364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.443364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628159 (E_RNA) where: Base-Base interactions energy: -333.365 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.658 local terms energy: -153.605196 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -31.901 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -452.048136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.048136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106164 (E_RNA) where: Base-Base interactions energy: -302.567 where: short stacking energy: -127.640 Base-Backbone interact. energy: -1.184 local terms energy: -148.355102 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -41.874 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: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -375.636330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730483 (E_RNA) where: Base-Base interactions energy: -239.307 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.277 local terms energy: -136.146819 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -15.167 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -383.693879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.086942 (E_RNA) where: Base-Base interactions energy: -241.034 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.594 local terms energy: -142.458931 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -36.414 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -360.014823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.014823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.064360 (E_RNA) where: Base-Base interactions energy: -235.455 where: short stacking energy: -99.518 Base-Backbone interact. energy: 1.011 local terms energy: -125.620248 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.761 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: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -591.430319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675428 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.230 local terms energy: -188.020613 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -51.354 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -562.057439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.057439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216197 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -153.699 Base-Backbone interact. energy: 1.172 local terms energy: -177.280116 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.290 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -549.014004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.014004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127519 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.059 local terms energy: -185.234208 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -44.859 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -538.761114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792882 (E_RNA) where: Base-Base interactions energy: -348.873 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.443 local terms energy: -189.476821 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -47.301 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -517.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965579 (E_RNA) where: Base-Base interactions energy: -345.795 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.142 local terms energy: -172.028499 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -45.450 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -440.513407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.513407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.669320 (E_RNA) where: Base-Base interactions energy: -271.558 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.234 local terms energy: -168.877324 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -41.184 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -437.591953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.591953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799641 (E_RNA) where: Base-Base interactions energy: -280.863 where: short stacking energy: -119.802 Base-Backbone interact. energy: 1.392 local terms energy: -158.329133 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -36.792 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -385.962980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.116227 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.005 local terms energy: -146.602672 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -27.515 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -364.322425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.322425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663496 (E_RNA) where: Base-Base interactions energy: -235.419 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.118 local terms energy: -129.126502 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -22.850 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -349.729283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.729283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.089695 (E_RNA) where: Base-Base interactions energy: -216.084 where: short stacking energy: -87.081 Base-Backbone interact. energy: -1.437 local terms energy: -132.568404 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -26.181 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -585.259257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426557 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.124 local terms energy: -190.636388 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -52.275 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -547.785423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.785423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284314 (E_RNA) where: Base-Base interactions energy: -375.779 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.202 local terms energy: -172.303581 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -45.462 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -532.856472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137778 (E_RNA) where: Base-Base interactions energy: -361.526 where: short stacking energy: -142.732 Base-Backbone interact. energy: 0.640 local terms energy: -172.251921 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -44.030 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: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -537.517929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727360 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -147.801 Base-Backbone interact. energy: 1.960 local terms energy: -177.665729 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.658 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -525.937917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165416 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -150.583 Base-Backbone interact. energy: 1.129 local terms energy: -180.233736 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.538 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -440.476854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.476854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.763246 (E_RNA) where: Base-Base interactions energy: -293.663 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.998 local terms energy: -146.101886 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -36.978 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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -436.730568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.730568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.111219 (E_RNA) where: Base-Base interactions energy: -280.836 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.597 local terms energy: -155.677758 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -37.049 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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -392.955340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.955340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222753 (E_RNA) where: Base-Base interactions energy: -245.364 where: short stacking energy: -92.460 Base-Backbone interact. energy: 0.830 local terms energy: -148.689112 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -24.140 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -378.978019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.352030 (E_RNA) where: Base-Base interactions energy: -227.332 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.073 local terms energy: -151.946865 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -26.276 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -360.328025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.328025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.843278 (E_RNA) where: Base-Base interactions energy: -215.566 where: short stacking energy: -84.071 Base-Backbone interact. energy: -1.444 local terms energy: -143.832462 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -25.395 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: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -593.915650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115960 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.244 local terms energy: -193.536361 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -53.513 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -560.999248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227468 (E_RNA) where: Base-Base interactions energy: -370.586 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.091 local terms energy: -190.550360 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -48.650 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -526.745544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.745544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.800588 (E_RNA) where: Base-Base interactions energy: -353.723 where: short stacking energy: -138.305 Base-Backbone interact. energy: 0.101 local terms energy: -173.178248 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -45.428 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -520.854309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.854309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938916 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.446 local terms energy: -169.735335 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -39.571 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -512.343215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.343215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.556447 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.092 local terms energy: -165.330650 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -42.488 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -465.956372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.956372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.257401 (E_RNA) where: Base-Base interactions energy: -301.610 where: short stacking energy: -136.223 Base-Backbone interact. energy: 1.081 local terms energy: -165.728376 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -48.745 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -432.942157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.942157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.009715 (E_RNA) where: Base-Base interactions energy: -282.907 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.724 local terms energy: -149.378967 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -34.238 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -380.971709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.176476 (E_RNA) where: Base-Base interactions energy: -247.744 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.999 local terms energy: -132.433112 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -19.583 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -370.140844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.140844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.278631 (E_RNA) where: Base-Base interactions energy: -229.049 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.179 local terms energy: -141.051119 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -23.884 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -352.367669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.731851 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.760 local terms energy: -135.065082 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -23.352 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.706471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.880668 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.684 local terms energy: -198.822416 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -53.586 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -565.299697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.470621 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.998 local terms energy: -184.115379 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -47.063 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: 93 Temperature: 1.000000 Total energy: -542.025628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326461 (E_RNA) where: Base-Base interactions energy: -353.470 where: short stacking energy: -153.383 Base-Backbone interact. energy: -1.112 local terms energy: -187.744153 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -47.392 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -508.214013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.214013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.280191 (E_RNA) where: Base-Base interactions energy: -334.827 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.676 local terms energy: -172.777159 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -38.353 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -484.547455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.547455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653121 (E_RNA) where: Base-Base interactions energy: -305.205 where: short stacking energy: -128.328 Base-Backbone interact. energy: 3.744 local terms energy: -183.192414 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -40.852 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -467.667828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.667828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030705 (E_RNA) where: Base-Base interactions energy: -299.479 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.348 local terms energy: -168.204195 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -44.339 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -438.349289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.349289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.779894 (E_RNA) where: Base-Base interactions energy: -281.222 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.624 local terms energy: -156.933781 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -33.486 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -366.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889970 (E_RNA) where: Base-Base interactions energy: -232.650 where: short stacking energy: -90.494 Base-Backbone interact. energy: -2.464 local terms energy: -131.776163 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -22.086 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -369.462921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.662442 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.570 local terms energy: -139.744958 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -23.619 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -355.881196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.881196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227129 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -85.649 Base-Backbone interact. energy: -2.989 local terms energy: -142.921391 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -18.868 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -611.092939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.092939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163785 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.012 local terms energy: -197.807054 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -52.415 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -552.189548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.189548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.212070 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.432 local terms energy: -197.669559 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -48.195 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: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -542.030403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184327 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -155.763 Base-Backbone interact. energy: 1.280 local terms energy: -171.818700 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -45.031 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -521.929080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.929080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213075 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.362 local terms energy: -172.924221 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -41.957 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -488.577736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842968 (E_RNA) where: Base-Base interactions energy: -329.778 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.971 local terms energy: -158.094321 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -38.324 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -453.041546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.041546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.409273 (E_RNA) where: Base-Base interactions energy: -282.603 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.684 local terms energy: -170.121978 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -34.407 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -468.385182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.940422 (E_RNA) where: Base-Base interactions energy: -306.152 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.695 local terms energy: -162.093444 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -42.142 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -365.727598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059527 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -81.777 Base-Backbone interact. energy: -1.182 local terms energy: -145.795107 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -22.776 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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -356.077982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.077982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.260219 (E_RNA) where: Base-Base interactions energy: -205.178 where: short stacking energy: -76.946 Base-Backbone interact. energy: 0.827 local terms energy: -151.909243 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -17.462 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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -354.384473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.384473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.476740 (E_RNA) where: Base-Base interactions energy: -229.757 where: short stacking energy: -99.670 Base-Backbone interact. energy: -0.350 local terms energy: -124.370009 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -18.413 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -596.568971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.662831 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.411 local terms energy: -192.822841 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -50.808 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -560.460225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.587586 (E_RNA) where: Base-Base interactions energy: -365.342 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.538 local terms energy: -194.707674 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.796 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -529.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480838 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -148.091 Base-Backbone interact. energy: -2.542 local terms energy: -180.632279 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.340 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -523.778064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.778064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.919006 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.541 local terms energy: -168.335283 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -40.423 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: 95 Temperature: 1.100000 Total energy: -487.138711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.218198 (E_RNA) where: Base-Base interactions energy: -336.721 where: short stacking energy: -133.064 Base-Backbone interact. energy: 2.254 local terms energy: -152.750769 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -35.589 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -439.697814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.697814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.026395 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -115.593 Base-Backbone interact. energy: -0.579 local terms energy: -169.560110 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -28.920 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -457.247903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275684 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -120.932 Base-Backbone interact. energy: 0.836 local terms energy: -158.966284 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -38.102 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -367.458018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.458018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.998974 (E_RNA) where: Base-Base interactions energy: -231.170 where: short stacking energy: -91.626 Base-Backbone interact. energy: 3.071 local terms energy: -139.899580 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -13.975 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -383.731697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736639 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.530 local terms energy: -145.229205 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -26.013 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: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -363.492579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.492579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.144795 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -90.253 Base-Backbone interact. energy: 0.030 local terms energy: -135.476539 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -24.178 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -579.281637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.281637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353120 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -158.770 Base-Backbone interact. energy: 0.903 local terms energy: -205.715858 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -52.163 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -588.823472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894615 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.809 local terms energy: -183.378279 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -49.155 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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -519.089748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150989 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -148.842 Base-Backbone interact. energy: 0.273 local terms energy: -186.639811 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.407 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: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -528.835155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982450 (E_RNA) where: Base-Base interactions energy: -348.119 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.189 local terms energy: -180.674627 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -42.947 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: 96 Temperature: 1.100000 Total energy: -435.014939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.014939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.450493 (E_RNA) where: Base-Base interactions energy: -282.271 where: short stacking energy: -121.846 Base-Backbone interact. energy: -0.422 local terms energy: -152.758346 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -29.218 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: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -487.488334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.562139 (E_RNA) where: Base-Base interactions energy: -324.666 where: short stacking energy: -129.924 Base-Backbone interact. energy: 1.471 local terms energy: -164.367358 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -44.565 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -370.345421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.345421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567100 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -95.131 Base-Backbone interact. energy: -0.754 local terms energy: -142.281448 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -24.371 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -445.638487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.638487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.841615 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.254 local terms energy: -155.667424 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -31.799 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -380.729467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.729467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.998748 (E_RNA) where: Base-Base interactions energy: -236.586 where: short stacking energy: -106.348 Base-Backbone interact. energy: 1.763 local terms energy: -146.175360 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -24.947 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -349.999744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.999744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.898346 (E_RNA) where: Base-Base interactions energy: -204.933 where: short stacking energy: -89.442 Base-Backbone interact. energy: -1.071 local terms energy: -144.894204 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -17.255 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -583.567502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685826 (E_RNA) where: Base-Base interactions energy: -391.502 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.860 local terms energy: -191.323944 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -53.300 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -578.914689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414659 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.395 local terms energy: -186.940267 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -45.266 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -502.025752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.025752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.101577 (E_RNA) where: Base-Base interactions energy: -323.386 where: short stacking energy: -142.325 Base-Backbone interact. energy: 0.040 local terms energy: -178.755765 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -37.268 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -501.883681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928754 (E_RNA) where: Base-Base interactions energy: -324.607 where: short stacking energy: -120.167 Base-Backbone interact. energy: -1.950 local terms energy: -175.371029 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -38.427 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -429.366770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.366770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.770907 (E_RNA) where: Base-Base interactions energy: -269.853 where: short stacking energy: -116.668 Base-Backbone interact. energy: 3.895 local terms energy: -163.812172 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -26.903 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -472.065914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.065914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.187627 (E_RNA) where: Base-Base interactions energy: -302.342 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.715 local terms energy: -169.131004 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -41.973 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -404.171036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.315717 (E_RNA) where: Base-Base interactions energy: -241.603 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.733 local terms energy: -161.979884 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.323 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: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -371.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.229861 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.327 local terms energy: -135.514924 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -27.926 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: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -463.756356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.756356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.299686 (E_RNA) where: Base-Base interactions energy: -309.931 where: short stacking energy: -127.179 Base-Backbone interact. energy: -0.742 local terms energy: -153.626793 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -37.042 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -360.592394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.592394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.953162 (E_RNA) where: Base-Base interactions energy: -226.929 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.199 local terms energy: -133.825384 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -26.880 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: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -601.071206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.071206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202441 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -168.762 Base-Backbone interact. energy: -1.006 local terms energy: -198.354580 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -53.505 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: 98 Temperature: 0.950000 Total energy: -574.326443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440243 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.040 local terms energy: -184.446127 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -53.398 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -516.377005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468807 (E_RNA) where: Base-Base interactions energy: -337.889 where: short stacking energy: -129.441 Base-Backbone interact. energy: -1.060 local terms energy: -177.519403 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -35.893 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -490.667026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.667026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.003322 (E_RNA) where: Base-Base interactions energy: -311.837 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.410 local terms energy: -178.756640 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -42.052 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -471.674195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.674195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.718362 (E_RNA) where: Base-Base interactions energy: -303.748 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.603 local terms energy: -167.367325 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -29.701 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -426.344394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.344394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.440400 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.866 local terms energy: -152.307698 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -29.198 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -418.458271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.458271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.759008 (E_RNA) where: Base-Base interactions energy: -275.557 where: short stacking energy: -120.866 Base-Backbone interact. energy: 0.451 local terms energy: -143.652719 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -40.095 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -377.325094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.325094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922880 (E_RNA) where: Base-Base interactions energy: -234.126 where: short stacking energy: -101.352 Base-Backbone interact. energy: 2.602 local terms energy: -146.398806 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -19.230 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: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -383.926789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.461645 (E_RNA) where: Base-Base interactions energy: -243.711 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.312 local terms energy: -140.438713 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -26.754 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -344.939898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.939898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019300 (E_RNA) where: Base-Base interactions energy: -216.325 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.325 local terms energy: -128.369177 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -11.112 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -593.146635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386883 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.074 local terms energy: -196.552312 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.871 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -562.390701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788563 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.291 local terms energy: -187.993167 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -54.872 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: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -546.497875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604799 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.314 local terms energy: -184.442099 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -39.092 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -561.662787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.662787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898348 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.835 local terms energy: -189.679455 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -47.914 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -474.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.736118 (E_RNA) where: Base-Base interactions energy: -314.061 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.660 local terms energy: -160.015572 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -39.125 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -466.565323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.565323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.739565 (E_RNA) where: Base-Base interactions energy: -293.742 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.828 local terms energy: -172.169262 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -35.616 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -440.243177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.243177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.300282 (E_RNA) where: Base-Base interactions energy: -295.362 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.106 local terms energy: -144.831697 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -35.480 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -374.372688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.722714 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -96.609 Base-Backbone interact. energy: 0.346 local terms energy: -149.586247 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -22.215 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -358.032347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.032347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.390499 (E_RNA) where: Base-Base interactions energy: -218.649 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.340 local terms energy: -139.401555 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -17.174 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -355.509848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130231 (E_RNA) where: Base-Base interactions energy: -219.328 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.206 local terms energy: -136.595791 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -22.380 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: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.925891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.925891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032011 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.467 local terms energy: -193.974968 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.142 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -564.392068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532406 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.581 local terms energy: -180.653930 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.836 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -557.279615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.409675 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -145.874 Base-Backbone interact. energy: 3.765 local terms energy: -184.805325 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -42.671 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: 100 Temperature: 1.050000 Total energy: -539.455081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675578 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.830 local terms energy: -175.077783 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -44.949 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: 100 Temperature: 1.100000 Total energy: -490.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.894615 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -141.431 Base-Backbone interact. energy: 1.636 local terms energy: -179.516654 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -39.995 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: 100 Temperature: 1.150000 Total energy: -458.980738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.980738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.592610 (E_RNA) where: Base-Base interactions energy: -290.898 where: short stacking energy: -118.183 Base-Backbone interact. energy: 0.486 local terms energy: -169.181234 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -36.555 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: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -459.322518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.322518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669105 (E_RNA) where: Base-Base interactions energy: -305.953 where: short stacking energy: -122.110 Base-Backbone interact. energy: 1.952 local terms energy: -155.667941 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.938 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -385.672737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.672737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.082786 (E_RNA) where: Base-Base interactions energy: -233.393 where: short stacking energy: -99.926 Base-Backbone interact. energy: 0.299 local terms energy: -152.988924 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -26.000 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -362.100968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.100968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271230 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.161 local terms energy: -138.670283 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -26.042 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -358.039010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.568219 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -97.424 Base-Backbone interact. energy: -0.493 local terms energy: -144.054551 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -33.079 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -594.971230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172950 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.529 local terms energy: -193.883086 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -54.309 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -554.810569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932849 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.245 local terms energy: -173.466527 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -43.395 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -549.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747993 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.093 local terms energy: -178.504609 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -44.579 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -532.193661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.193661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234965 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.238 local terms energy: -174.757667 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -42.448 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -479.841423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.841423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996819 (E_RNA) where: Base-Base interactions energy: -311.126 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.039 local terms energy: -168.831198 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.660 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: 101 Temperature: 1.150000 Total energy: -432.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.230656 (E_RNA) where: Base-Base interactions energy: -281.908 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.566 local terms energy: -149.755972 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -32.052 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -434.241973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.241973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.598819 (E_RNA) where: Base-Base interactions energy: -285.042 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.239 local terms energy: -149.317438 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.877 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -405.804596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.804596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.860018 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -100.112 Base-Backbone interact. energy: -1.468 local terms energy: -156.812785 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -25.558 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -376.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.756221 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -97.989 Base-Backbone interact. energy: -1.571 local terms energy: -146.624806 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -31.143 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -359.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.285360 (E_RNA) where: Base-Base interactions energy: -230.487 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.018 local terms energy: -129.780874 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -25.818 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -606.335452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.335452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.943071 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.784 local terms energy: -199.402153 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -53.772 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -568.769556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966165 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.187 local terms energy: -190.699516 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -47.032 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -563.681671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.943077 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.100 local terms energy: -192.189512 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -56.442 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -536.257768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.385360 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -143.829 Base-Backbone interact. energy: 1.572 local terms energy: -178.365917 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -38.347 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -471.293975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.293975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.692755 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.413 local terms energy: -150.902791 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -41.903 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -469.849625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.849625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.324734 (E_RNA) where: Base-Base interactions energy: -304.945 where: short stacking energy: -129.288 Base-Backbone interact. energy: 0.392 local terms energy: -165.771287 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -437.076734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.076734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.377185 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -119.137 Base-Backbone interact. energy: 0.664 local terms energy: -147.146444 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -33.965 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: 102 Temperature: 1.250000 Total energy: -383.056689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126285 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -99.011 Base-Backbone interact. energy: -1.021 local terms energy: -137.158132 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -25.153 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -369.285900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.285900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407754 (E_RNA) where: Base-Base interactions energy: -222.904 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.294 local terms energy: -146.209501 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -26.187 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -362.330102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.330102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.033810 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -99.439 Base-Backbone interact. energy: 0.760 local terms energy: -143.778812 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -17.228 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: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -606.108612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207812 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -169.834 Base-Backbone interact. energy: 2.086 local terms energy: -201.471791 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -54.696 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -567.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685833 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.826 local terms energy: -184.785002 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -48.031 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -567.111515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.111515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.178457 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.169 local terms energy: -184.163110 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -47.886 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -532.575701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776283 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.197 local terms energy: -162.862202 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -42.874 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -463.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.747952 (E_RNA) where: Base-Base interactions energy: -301.303 where: short stacking energy: -137.629 Base-Backbone interact. energy: 0.176 local terms energy: -162.620700 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -40.664 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -453.431527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.431527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.492805 (E_RNA) where: Base-Base interactions energy: -307.792 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.237 local terms energy: -145.463722 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -35.408 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -455.175980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.175980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.601862 (E_RNA) where: Base-Base interactions energy: -298.694 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.670 local terms energy: -156.238055 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -36.636 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -432.749687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.749687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.005387 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -107.983 Base-Backbone interact. energy: 1.806 local terms energy: -170.302576 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -32.002 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -402.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.017672 (E_RNA) where: Base-Base interactions energy: -260.160 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.353 local terms energy: -142.503868 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -32.149 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -381.096579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.096579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272040 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -106.417 Base-Backbone interact. energy: -0.614 local terms energy: -132.057813 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -28.818 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -597.638928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676300 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -172.056 Base-Backbone interact. energy: -1.058 local terms energy: -183.591361 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -44.874 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -570.225303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304086 (E_RNA) where: Base-Base interactions energy: -374.974 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.242 local terms energy: -195.088115 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -45.715 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: 104 Temperature: 1.000000 Total energy: -561.932507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954590 (E_RNA) where: Base-Base interactions energy: -373.550 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.279 local terms energy: -188.125382 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -47.172 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -533.376713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.621177 (E_RNA) where: Base-Base interactions energy: -365.698 where: short stacking energy: -143.153 Base-Backbone interact. energy: 0.978 local terms energy: -168.901074 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -44.977 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -478.606743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688982 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -130.286 Base-Backbone interact. energy: -0.439 local terms energy: -167.392082 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -40.666 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -460.379899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.379899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600164 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -122.414 Base-Backbone interact. energy: 1.324 local terms energy: -163.348602 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -33.521 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -438.788906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.788906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.858060 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.178 local terms energy: -167.720025 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.263 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -437.882905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.882905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.083488 (E_RNA) where: Base-Base interactions energy: -276.135 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.255 local terms energy: -161.693269 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -34.771 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -392.905149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013544 (E_RNA) where: Base-Base interactions energy: -246.176 where: short stacking energy: -97.203 Base-Backbone interact. energy: 5.758 local terms energy: -152.594991 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -25.514 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -365.751204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.751204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.922588 (E_RNA) where: Base-Base interactions energy: -231.617 where: short stacking energy: -100.118 Base-Backbone interact. energy: -1.603 local terms energy: -132.702232 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -26.216 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -602.035995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114499 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.298 local terms energy: -198.807772 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -51.146 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -565.769103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126755 (E_RNA) where: Base-Base interactions energy: -385.130 where: short stacking energy: -151.848 Base-Backbone interact. energy: -1.230 local terms energy: -179.766634 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -45.553 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -555.859320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.938635 (E_RNA) where: Base-Base interactions energy: -359.601 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.770 local terms energy: -195.567644 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -47.516 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -492.853352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.853352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.987799 (E_RNA) where: Base-Base interactions energy: -313.548 where: short stacking energy: -137.288 Base-Backbone interact. energy: -1.054 local terms energy: -178.386281 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -45.921 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -510.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.091504 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.502 local terms energy: -176.886904 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -39.639 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -451.963024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.963024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298630 (E_RNA) where: Base-Base interactions energy: -286.637 where: short stacking energy: -117.387 Base-Backbone interact. energy: 0.636 local terms energy: -166.298129 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -33.503 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -414.703348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.703348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.825780 (E_RNA) where: Base-Base interactions energy: -274.103 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.676 local terms energy: -140.046332 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -32.253 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -389.459538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.459538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.575011 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.386 local terms energy: -126.571507 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -16.718 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: 105 Temperature: 1.300000 Total energy: -426.368878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.368878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.574064 (E_RNA) where: Base-Base interactions energy: -276.351 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.806 local terms energy: -149.417528 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -40.403 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -362.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404928 (E_RNA) where: Base-Base interactions energy: -223.585 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.848 local terms energy: -137.972141 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -25.253 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -600.895954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.125640 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.209 local terms energy: -192.945998 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.191 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -576.911035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318789 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.247 local terms energy: -180.744384 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -44.914 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -569.429848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717827 (E_RNA) where: Base-Base interactions energy: -377.987 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.159 local terms energy: -191.572674 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.469 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -490.962015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.962015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.082076 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.783 local terms energy: -163.980662 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -37.586 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -496.500266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.500266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616968 (E_RNA) where: Base-Base interactions energy: -324.554 where: short stacking energy: -129.739 Base-Backbone interact. energy: -0.413 local terms energy: -171.650085 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -35.798 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -463.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.510513 (E_RNA) where: Base-Base interactions energy: -304.336 where: short stacking energy: -115.343 Base-Backbone interact. energy: -0.289 local terms energy: -159.886129 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -29.938 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -442.286067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.518655 (E_RNA) where: Base-Base interactions energy: -287.784 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.119 local terms energy: -154.615316 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -37.469 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -371.284103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.284103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.724887 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.211 local terms energy: -140.595204 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -26.170 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: 106 Temperature: 1.300000 Total energy: -425.868854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.121343 (E_RNA) where: Base-Base interactions energy: -277.336 where: short stacking energy: -120.882 Base-Backbone interact. energy: 1.550 local terms energy: -150.335001 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -28.867 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -356.636237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.636237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.914218 (E_RNA) where: Base-Base interactions energy: -223.727 where: short stacking energy: -85.922 Base-Backbone interact. energy: -2.417 local terms energy: -130.769795 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -14.865 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -596.961127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019638 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -168.177 Base-Backbone interact. energy: 0.388 local terms energy: -186.769987 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.808 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -586.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136471 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -157.966 Base-Backbone interact. energy: -3.089 local terms energy: -187.240008 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -53.794 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -565.749339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056647 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.477 local terms energy: -192.488412 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -52.591 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: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -495.830137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.830137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277807 (E_RNA) where: Base-Base interactions energy: -316.149 where: short stacking energy: -136.083 Base-Backbone interact. energy: 0.259 local terms energy: -180.387747 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -43.221 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -502.644998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.690584 (E_RNA) where: Base-Base interactions energy: -335.008 where: short stacking energy: -133.641 Base-Backbone interact. energy: -0.555 local terms energy: -167.127170 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -46.584 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -445.064243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.064243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.165769 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.357 local terms energy: -172.877858 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -29.190 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -453.566670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.757704 (E_RNA) where: Base-Base interactions energy: -301.928 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.308 local terms energy: -151.521080 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -30.747 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -419.923884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.923884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.150494 (E_RNA) where: Base-Base interactions energy: -276.901 where: short stacking energy: -104.524 Base-Backbone interact. energy: 0.030 local terms energy: -143.279312 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -29.982 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -378.130596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.130596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356761 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -96.118 Base-Backbone interact. energy: -1.167 local terms energy: -145.996527 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -34.595 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: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -352.001500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.001500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.134904 (E_RNA) where: Base-Base interactions energy: -230.507 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.606 local terms energy: -121.021640 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -11.714 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -589.875437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044077 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.708 local terms energy: -190.590176 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.077 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -588.214859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460624 (E_RNA) where: Base-Base interactions energy: -396.520 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.115 local terms energy: -191.824833 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.757 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -561.324691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439723 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.865 local terms energy: -190.069083 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.471 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -497.261820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.261820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.296676 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.156 local terms energy: -172.384750 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.665 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -515.358486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.358486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628207 (E_RNA) where: Base-Base interactions energy: -347.702 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.298 local terms energy: -167.628489 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.560 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -450.807524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.807524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019710 (E_RNA) where: Base-Base interactions energy: -293.215 where: short stacking energy: -130.937 Base-Backbone interact. energy: 1.201 local terms energy: -159.005312 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -35.921 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: 108 Temperature: 1.200000 Total energy: -440.060962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.060962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.383425 (E_RNA) where: Base-Base interactions energy: -289.167 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.270 local terms energy: -150.946735 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -35.083 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -387.180871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.180871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.308144 (E_RNA) where: Base-Base interactions energy: -232.925 where: short stacking energy: -92.186 Base-Backbone interact. energy: -0.415 local terms energy: -153.968127 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -22.817 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -370.969141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.969141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.297270 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -102.953 Base-Backbone interact. energy: -0.698 local terms energy: -132.115109 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -26.803 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -345.463370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.463370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.703467 (E_RNA) where: Base-Base interactions energy: -220.571 where: short stacking energy: -88.144 Base-Backbone interact. energy: 0.218 local terms energy: -125.351127 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -23.271 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -602.477423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560922 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.880 local terms energy: -195.603680 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -47.498 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -577.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386051 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -160.504 Base-Backbone interact. energy: 1.059 local terms energy: -188.664766 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.468 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -544.710533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.710533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964193 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -145.093 Base-Backbone interact. energy: -2.261 local terms energy: -188.618065 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -52.749 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -537.526737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.568768 (E_RNA) where: Base-Base interactions energy: -363.443 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.146 local terms energy: -173.979684 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.102 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -475.264739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.264739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.401578 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -139.762 Base-Backbone interact. energy: -1.117 local terms energy: -163.060720 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -46.997 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -446.319318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.639134 (E_RNA) where: Base-Base interactions energy: -296.171 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.647 local terms energy: -149.820857 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -29.789 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -393.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.526627 (E_RNA) where: Base-Base interactions energy: -232.131 where: short stacking energy: -101.061 Base-Backbone interact. energy: -2.157 local terms energy: -159.237855 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -25.233 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -367.254689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.390470 (E_RNA) where: Base-Base interactions energy: -225.738 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.294 local terms energy: -141.359007 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -23.243 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: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -380.462618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.462618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.742589 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.505 local terms energy: -144.758342 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -31.597 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -359.550641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.550641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.018174 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -103.353 Base-Backbone interact. energy: 1.716 local terms energy: -133.578469 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -19.395 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -593.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939130 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -168.368 Base-Backbone interact. energy: -1.001 local terms energy: -192.769757 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.569 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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -570.101206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287117 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.593 local terms energy: -191.292033 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -49.669 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -543.116057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354363 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -148.685 Base-Backbone interact. energy: -2.034 local terms energy: -169.942846 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -41.717 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -518.249249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.249249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.513011 (E_RNA) where: Base-Base interactions energy: -349.810 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.413 local terms energy: -168.290032 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -44.295 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: 110 Temperature: 1.100000 Total energy: -449.526829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011251 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -114.258 Base-Backbone interact. energy: 0.762 local terms energy: -184.823340 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -38.974 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -460.333016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.333016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511259 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -129.606 Base-Backbone interact. energy: 1.571 local terms energy: -169.191830 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -37.859 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -400.830349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.830349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.452271 (E_RNA) where: Base-Base interactions energy: -253.648 where: short stacking energy: -107.701 Base-Backbone interact. energy: -0.322 local terms energy: -147.482390 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -28.036 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: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -375.706017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.706017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.870764 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.357 local terms energy: -143.168484 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -27.066 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -371.082090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.082090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.239504 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -88.991 Base-Backbone interact. energy: 0.332 local terms energy: -129.018800 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -27.505 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -340.735579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145025 (E_RNA) where: Base-Base interactions energy: -218.154 where: short stacking energy: -84.660 Base-Backbone interact. energy: -1.475 local terms energy: -121.515656 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -8.828 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -600.792662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.982725 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.679 local terms energy: -191.033634 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -46.728 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -576.371761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.371761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563056 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.856 local terms energy: -196.312921 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -53.737 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -543.714352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.714352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.851029 (E_RNA) where: Base-Base interactions energy: -356.215 where: short stacking energy: -136.763 Base-Backbone interact. energy: -1.549 local terms energy: -186.086890 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -42.487 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -520.929141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.929141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392370 (E_RNA) where: Base-Base interactions energy: -343.974 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.689 local terms energy: -176.729390 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -40.219 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -471.261037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.261037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.413572 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.605 local terms energy: -154.780764 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.619 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -470.702471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.702471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.833057 (E_RNA) where: Base-Base interactions energy: -293.844 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.393 local terms energy: -176.595685 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -36.478 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -393.199908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.423430 (E_RNA) where: Base-Base interactions energy: -252.259 where: short stacking energy: -94.064 Base-Backbone interact. energy: -1.400 local terms energy: -139.763770 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -19.772 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -388.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.538014 (E_RNA) where: Base-Base interactions energy: -237.582 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.964 local terms energy: -149.992031 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -27.794 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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -373.481339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761946 (E_RNA) where: Base-Base interactions energy: -215.218 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.388 local terms energy: -158.155899 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -25.251 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -359.518003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.518003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.699423 (E_RNA) where: Base-Base interactions energy: -225.747 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.622 local terms energy: -133.331012 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -23.826 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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -588.926345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134877 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.384 local terms energy: -193.709980 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.884 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.107281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140345 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.366 local terms energy: -199.942013 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -50.317 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -540.481086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.481086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525541 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.083 local terms energy: -169.699302 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -39.797 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -508.332066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614668 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -125.713 Base-Backbone interact. energy: -0.759 local terms energy: -162.938225 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -41.720 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -497.644835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009929 (E_RNA) where: Base-Base interactions energy: -316.005 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.257 local terms energy: -181.747748 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -44.569 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -467.417761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.417761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.525345 (E_RNA) where: Base-Base interactions energy: -313.005 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.650 local terms energy: -153.870150 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -30.264 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -383.143615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.143615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.232259 (E_RNA) where: Base-Base interactions energy: -227.614 where: short stacking energy: -99.741 Base-Backbone interact. energy: -0.188 local terms energy: -155.430618 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -22.664 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -388.225318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.225318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620726 (E_RNA) where: Base-Base interactions energy: -241.229 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.805 local terms energy: -146.586472 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -27.696 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: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -367.882381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.882381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.963165 (E_RNA) where: Base-Base interactions energy: -240.616 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.376 local terms energy: -126.970235 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -18.200 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -351.808934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.808934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.914959 (E_RNA) where: Base-Base interactions energy: -217.637 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.357 local terms energy: -133.921036 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -21.554 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: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -580.799311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127919 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.636 local terms energy: -202.101148 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -58.771 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -563.816353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206530 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -164.907 Base-Backbone interact. energy: -1.424 local terms energy: -184.454106 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -49.271 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -531.945619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953300 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -135.424 Base-Backbone interact. energy: -0.645 local terms energy: -183.132598 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -518.821076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.821076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199846 (E_RNA) where: Base-Base interactions energy: -351.596 where: short stacking energy: -139.034 Base-Backbone interact. energy: -1.650 local terms energy: -165.953061 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -37.459 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -463.650874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.650874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.117332 (E_RNA) where: Base-Base interactions energy: -306.715 where: short stacking energy: -139.447 Base-Backbone interact. energy: -1.122 local terms energy: -156.281078 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -35.534 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -461.906293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.906293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.113536 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.023 local terms energy: -152.197331 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.334 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -441.446990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.446990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.603469 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -115.060 Base-Backbone interact. energy: -1.584 local terms energy: -138.411163 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -29.274 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -377.297714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.297714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.627236 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.429 local terms energy: -150.279203 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -20.077 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -385.813834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.813834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.141993 (E_RNA) where: Base-Base interactions energy: -248.031 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.275 local terms energy: -137.836577 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -25.286 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -345.192384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.192384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.273839 (E_RNA) where: Base-Base interactions energy: -210.991 where: short stacking energy: -81.507 Base-Backbone interact. energy: -1.317 local terms energy: -132.966708 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -11.922 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -585.910952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.148370 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.159 local terms energy: -192.581642 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -52.006 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -578.142280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254503 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.034 local terms energy: -197.673660 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -56.632 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -537.711321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.737154 (E_RNA) where: Base-Base interactions energy: -351.037 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.138 local terms energy: -186.563138 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -41.679 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -526.747950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.747950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846464 (E_RNA) where: Base-Base interactions energy: -347.414 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.157 local terms energy: -179.275248 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.442 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -473.490710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.490710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657038 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -125.267 Base-Backbone interact. energy: 0.023 local terms energy: -159.886077 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -40.604 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -433.799965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.799965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.926864 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -118.395 Base-Backbone interact. energy: -1.547 local terms energy: -149.450414 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -26.722 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -456.319961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366192 (E_RNA) where: Base-Base interactions energy: -311.907 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.321 local terms energy: -144.137986 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -34.020 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -370.691505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.691505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.809270 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -109.212 Base-Backbone interact. energy: 1.343 local terms energy: -130.464872 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -23.073 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -373.015835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264685 (E_RNA) where: Base-Base interactions energy: -222.700 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.225 local terms energy: -150.339889 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -27.537 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -346.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.392667 (E_RNA) where: Base-Base interactions energy: -228.589 where: short stacking energy: -91.171 Base-Backbone interact. energy: 0.364 local terms energy: -119.167536 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -21.758 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -594.110420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595727 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.621 local terms energy: -204.220234 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -55.814 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -581.416624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434402 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.718 local terms energy: -189.647553 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -50.474 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -554.993156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065963 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -160.118 Base-Backbone interact. energy: 0.550 local terms energy: -178.700709 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -47.279 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -527.506159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.506159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.650071 (E_RNA) where: Base-Base interactions energy: -348.226 where: short stacking energy: -140.148 Base-Backbone interact. energy: 0.307 local terms energy: -179.731818 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -46.259 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -461.670561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.670561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.029571 (E_RNA) where: Base-Base interactions energy: -298.220 where: short stacking energy: -122.513 Base-Backbone interact. energy: -0.282 local terms energy: -163.527853 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -36.736 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -462.548911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.548911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.767372 (E_RNA) where: Base-Base interactions energy: -305.325 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.317 local terms energy: -157.125660 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -37.129 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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -405.254111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.254111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.363136 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.934 local terms energy: -151.861839 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -29.127 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -359.897234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.934076 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -102.522 Base-Backbone interact. energy: 3.220 local terms energy: -128.271267 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -17.270 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -350.851713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150358 (E_RNA) where: Base-Base interactions energy: -219.151 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.690 local terms energy: -131.309588 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -15.862 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -369.101205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.101205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.412207 (E_RNA) where: Base-Base interactions energy: -235.224 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.624 local terms energy: -133.564274 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -22.965 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -598.495716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679378 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.371 local terms energy: -202.865411 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -51.234 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -571.027372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.379592 (E_RNA) where: Base-Base interactions energy: -387.111 where: short stacking energy: -158.959 Base-Backbone interact. energy: -1.346 local terms energy: -182.921914 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -51.476 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -535.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511966 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.370 local terms energy: -176.060981 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -43.095 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -531.728784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946940 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.187 local terms energy: -175.226713 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -41.127 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -472.760016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906408 (E_RNA) where: Base-Base interactions energy: -309.167 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.336 local terms energy: -163.403027 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -36.069 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -442.191613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.191613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.721990 (E_RNA) where: Base-Base interactions energy: -283.123 where: short stacking energy: -128.754 Base-Backbone interact. energy: 0.688 local terms energy: -160.286435 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -46.165 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -438.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473798 (E_RNA) where: Base-Base interactions energy: -277.011 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.193 local terms energy: -161.270318 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -31.381 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -384.076064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.076064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.447196 (E_RNA) where: Base-Base interactions energy: -230.498 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.089 local terms energy: -153.860238 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -27.094 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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -363.942688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.942688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.294563 (E_RNA) where: Base-Base interactions energy: -224.049 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.846 local terms energy: -139.399149 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -17.816 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -371.526351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.526351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087423 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.843 local terms energy: -121.536271 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -18.364 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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -593.884603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.884603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.004146 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -161.371 Base-Backbone interact. energy: -1.577 local terms energy: -192.941684 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -51.168 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -559.460035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066500 (E_RNA) where: Base-Base interactions energy: -373.164 where: short stacking energy: -163.096 Base-Backbone interact. energy: -1.038 local terms energy: -185.864809 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.879 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -553.112893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.240085 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -149.626 Base-Backbone interact. energy: 1.271 local terms energy: -178.402476 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -43.592 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -513.498168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616479 (E_RNA) where: Base-Base interactions energy: -331.057 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.355 local terms energy: -182.204617 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -40.805 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -467.018851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.018851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.134655 (E_RNA) where: Base-Base interactions energy: -299.742 where: short stacking energy: -123.795 Base-Backbone interact. energy: -1.862 local terms energy: -165.530623 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -35.901 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -473.992425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.992425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.322689 (E_RNA) where: Base-Base interactions energy: -298.569 where: short stacking energy: -125.036 Base-Backbone interact. energy: 1.200 local terms energy: -176.954515 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -38.390 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -432.364206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.364206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.624043 (E_RNA) where: Base-Base interactions energy: -280.823 where: short stacking energy: -120.491 Base-Backbone interact. energy: 0.951 local terms energy: -152.752065 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -30.498 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -371.166724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305138 (E_RNA) where: Base-Base interactions energy: -236.628 where: short stacking energy: -99.093 Base-Backbone interact. energy: -1.069 local terms energy: -133.607976 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -20.933 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -379.057253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.057253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.537087 (E_RNA) where: Base-Base interactions energy: -228.806 where: short stacking energy: -94.717 Base-Backbone interact. energy: 0.859 local terms energy: -151.590133 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -30.242 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: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -366.808625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.366094 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.912 local terms energy: -135.980242 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -24.157 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -597.227410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557532 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -160.780 Base-Backbone interact. energy: -1.507 local terms energy: -192.217854 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -54.150 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -556.243180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384001 (E_RNA) where: Base-Base interactions energy: -367.683 where: short stacking energy: -153.553 Base-Backbone interact. energy: -0.589 local terms energy: -188.111556 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.408 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -555.782788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302080 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -167.854 Base-Backbone interact. energy: -1.610 local terms energy: -185.572265 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -55.100 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -514.268618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.268618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454392 (E_RNA) where: Base-Base interactions energy: -336.812 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.111 local terms energy: -177.531231 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.645 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -483.541883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.853362 (E_RNA) where: Base-Base interactions energy: -328.787 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.063 local terms energy: -155.129563 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -46.000 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -459.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.944519 (E_RNA) where: Base-Base interactions energy: -296.772 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.910 local terms energy: -162.262011 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -31.652 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -462.695145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.695145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168586 (E_RNA) where: Base-Base interactions energy: -295.610 where: short stacking energy: -124.706 Base-Backbone interact. energy: -1.213 local terms energy: -166.345578 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.792 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -381.031995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199094 (E_RNA) where: Base-Base interactions energy: -236.677 where: short stacking energy: -92.276 Base-Backbone interact. energy: 0.357 local terms energy: -144.878630 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -29.131 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -369.185412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.185412 (E_RNA) where: Base-Base interactions energy: -240.063 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.628 local terms energy: -128.493824 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -371.404996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.404996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.988315 (E_RNA) where: Base-Base interactions energy: -224.390 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.308 local terms energy: -147.290281 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -21.085 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -595.297021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460873 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -171.758 Base-Backbone interact. energy: -1.196 local terms energy: -197.659126 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -55.975 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -568.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884733 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.049 local terms energy: -189.739030 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.417 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -548.587265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.587265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820603 (E_RNA) where: Base-Base interactions energy: -361.074 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.780 local terms energy: -186.966593 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.357 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: 119 Temperature: 1.050000 Total energy: -517.801193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.949022 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -146.590 Base-Backbone interact. energy: 0.159 local terms energy: -191.517580 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -48.123 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -505.833493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.112132 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -134.053 Base-Backbone interact. energy: -0.490 local terms energy: -159.608643 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -40.372 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -459.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.233709 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -131.397 Base-Backbone interact. energy: -0.409 local terms energy: -152.629207 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -36.577 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -401.889730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.889730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.190564 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -108.236 Base-Backbone interact. energy: -1.001 local terms energy: -156.861789 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -30.978 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -378.391103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.219796 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.051 local terms energy: -135.930718 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -352.106646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.106646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.573575 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.861 local terms energy: -147.196885 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -14.741 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -352.043482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.043482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.381237 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -95.483 Base-Backbone interact. energy: 0.032 local terms energy: -127.201238 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -23.494 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -597.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619945 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -158.856 Base-Backbone interact. energy: 0.395 local terms energy: -193.199761 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.837 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -562.015938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085939 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.327 local terms energy: -189.738902 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -44.952 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -556.676143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787584 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.528 local terms energy: -197.101283 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.916 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -504.850054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.850054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199172 (E_RNA) where: Base-Base interactions energy: -329.610 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.088 local terms energy: -175.500943 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.931 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -487.226604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.226604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289388 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.268 local terms energy: -162.426189 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -32.523 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -442.719556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.719556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.913683 (E_RNA) where: Base-Base interactions energy: -278.586 where: short stacking energy: -113.269 Base-Backbone interact. energy: -1.192 local terms energy: -163.135354 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -32.066 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -386.940238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104130 (E_RNA) where: Base-Base interactions energy: -253.394 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.878 local terms energy: -132.832116 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -26.481 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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -408.283576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.283576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.666918 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.982 local terms energy: -144.592772 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -34.920 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -358.617512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.617512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.119429 (E_RNA) where: Base-Base interactions energy: -220.880 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.689 local terms energy: -137.550563 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -352.475927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.475927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.405485 (E_RNA) where: Base-Base interactions energy: -215.035 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.092 local terms energy: -138.278932 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -16.876 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -586.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536728 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.206 local terms energy: -189.209661 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -54.207 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -580.478193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630760 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -169.420 Base-Backbone interact. energy: 0.332 local terms energy: -191.726315 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -54.052 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: 121 Temperature: 1.000000 Total energy: -548.341205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466188 (E_RNA) where: Base-Base interactions energy: -357.455 where: short stacking energy: -149.567 Base-Backbone interact. energy: 1.243 local terms energy: -192.253745 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -48.649 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -513.508214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.508214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.649779 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -130.610 Base-Backbone interact. energy: 2.675 local terms energy: -170.101422 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -45.402 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -465.617999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.787588 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.334 local terms energy: -171.424991 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -30.793 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -437.711762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.984378 (E_RNA) where: Base-Base interactions energy: -284.691 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.497 local terms energy: -152.796263 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -26.295 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -455.290028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.290028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.679943 (E_RNA) where: Base-Base interactions energy: -298.730 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.410 local terms energy: -156.539449 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -36.212 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -380.755532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104467 (E_RNA) where: Base-Base interactions energy: -227.074 where: short stacking energy: -105.809 Base-Backbone interact. energy: -1.404 local terms energy: -152.626613 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -26.206 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -373.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980870 (E_RNA) where: Base-Base interactions energy: -224.964 where: short stacking energy: -91.005 Base-Backbone interact. energy: 4.842 local terms energy: -153.859231 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -23.025 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -356.340810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.340810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.591599 (E_RNA) where: Base-Base interactions energy: -219.207 where: short stacking energy: -99.697 Base-Backbone interact. energy: 1.571 local terms energy: -138.955480 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -26.386 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -573.894993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139644 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -155.971 Base-Backbone interact. energy: 1.765 local terms energy: -195.698816 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -47.063 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -565.113698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237505 (E_RNA) where: Base-Base interactions energy: -383.144 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.353 local terms energy: -181.741262 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.554 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -526.515906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.523647 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.137 local terms energy: -178.328502 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.008 (S_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: 122 Temperature: 1.050000 Total energy: -530.221208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467617 (E_RNA) where: Base-Base interactions energy: -343.253 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.303 local terms energy: -186.911816 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.003 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -446.480072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.480072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.714055 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.533 local terms energy: -150.395935 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -27.942 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -441.117452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.117452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.286176 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -121.351 Base-Backbone interact. energy: 0.267 local terms energy: -150.745974 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -29.957 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -436.944321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.944321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121910 (E_RNA) where: Base-Base interactions energy: -298.277 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.357 local terms energy: -138.487875 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -32.586 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -366.878505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.878505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.313133 (E_RNA) where: Base-Base interactions energy: -235.000 where: short stacking energy: -96.252 Base-Backbone interact. energy: -1.070 local terms energy: -131.242444 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -19.825 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -377.521707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.521707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.971993 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.975 local terms energy: -128.852391 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -22.141 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -360.879667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.879667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289223 (E_RNA) where: Base-Base interactions energy: -222.655 where: short stacking energy: -88.762 Base-Backbone interact. energy: 1.735 local terms energy: -140.369402 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -29.752 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -577.057433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360535 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.630 local terms energy: -190.932431 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -47.984 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -563.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324061 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.244 local terms energy: -180.265470 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -47.543 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -517.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324622 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.322 local terms energy: -183.719010 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -38.969 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -528.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.482942 (E_RNA) where: Base-Base interactions energy: -363.465 where: short stacking energy: -146.749 Base-Backbone interact. energy: 0.230 local terms energy: -166.248465 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -43.493 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -461.353811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.353811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.523945 (E_RNA) where: Base-Base interactions energy: -289.801 where: short stacking energy: -123.794 Base-Backbone interact. energy: -1.118 local terms energy: -170.604428 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -38.545 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -449.551875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.551875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.880780 (E_RNA) where: Base-Base interactions energy: -280.861 where: short stacking energy: -114.859 Base-Backbone interact. energy: 1.573 local terms energy: -170.592814 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -36.705 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -445.590175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.590175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.621779 (E_RNA) where: Base-Base interactions energy: -288.233 where: short stacking energy: -122.930 Base-Backbone interact. energy: -1.015 local terms energy: -156.373879 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -31.873 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -353.787740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.787740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.578054 (E_RNA) where: Base-Base interactions energy: -223.123 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.385 local terms energy: -131.070730 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -12.710 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -374.427837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.427837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.933584 (E_RNA) where: Base-Base interactions energy: -233.758 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.741 local terms energy: -140.433815 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -25.537 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -334.899355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134181 (E_RNA) where: Base-Base interactions energy: -200.114 where: short stacking energy: -85.106 Base-Backbone interact. energy: -0.252 local terms energy: -134.768209 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -21.374 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -569.956887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130088 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.542 local terms energy: -189.958073 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -46.401 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -549.624517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806952 (E_RNA) where: Base-Base interactions energy: -360.377 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.235 local terms energy: -189.194645 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.691 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: 124 Temperature: 1.000000 Total energy: -534.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122875 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.625 local terms energy: -170.520752 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -41.190 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -495.981532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330902 (E_RNA) where: Base-Base interactions energy: -331.240 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.376 local terms energy: -164.714359 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -41.727 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -472.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.279323 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -132.591 Base-Backbone interact. energy: 0.509 local terms energy: -166.048483 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -36.496 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -442.975985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.975985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.721279 (E_RNA) where: Base-Base interactions energy: -272.260 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.909 local terms energy: -170.552459 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -37.072 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -438.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.524074 (E_RNA) where: Base-Base interactions energy: -290.189 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.556 local terms energy: -147.779102 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -36.147 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -389.800928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.800928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.825073 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -110.341 Base-Backbone interact. energy: -1.139 local terms energy: -138.717487 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -29.563 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: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -367.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.130936 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -93.240 Base-Backbone interact. energy: -0.331 local terms energy: -145.854034 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -27.603 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -360.574429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.574429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.924161 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -89.877 Base-Backbone interact. energy: 2.161 local terms energy: -134.202562 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -14.240 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -583.783647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.783647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991891 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.297 local terms energy: -193.699605 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.177 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -558.581059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702003 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.859 local terms energy: -190.772829 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.674 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -544.405284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501823 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.581 local terms energy: -177.085952 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -44.108 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -503.169605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.208096 (E_RNA) where: Base-Base interactions energy: -329.177 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.839 local terms energy: -173.192566 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -42.489 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -464.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671854 (E_RNA) where: Base-Base interactions energy: -307.719 where: short stacking energy: -137.385 Base-Backbone interact. energy: 1.134 local terms energy: -158.086777 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -33.572 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -444.290836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.290836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.825027 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -116.040 Base-Backbone interact. energy: -2.062 local terms energy: -165.596881 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -35.389 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -458.930479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.252199 (E_RNA) where: Base-Base interactions energy: -301.106 where: short stacking energy: -121.202 Base-Backbone interact. energy: -1.986 local terms energy: -156.160467 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -32.514 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -376.717382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.832158 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -101.527 Base-Backbone interact. energy: 0.450 local terms energy: -138.230005 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -22.035 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: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -362.763130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.763130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.007683 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.332 local terms energy: -151.805107 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -16.798 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -363.865656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.865656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.128138 (E_RNA) where: Base-Base interactions energy: -234.019 where: short stacking energy: -97.718 Base-Backbone interact. energy: 2.050 local terms energy: -132.158850 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -23.886 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -585.099884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.099884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131808 (E_RNA) where: Base-Base interactions energy: -382.253 where: short stacking energy: -156.339 Base-Backbone interact. energy: -1.834 local terms energy: -201.044640 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.714 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -568.792930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955296 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.590 local terms energy: -182.760880 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -54.580 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -553.272720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385739 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -143.801 Base-Backbone interact. energy: -1.331 local terms energy: -185.469464 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.213 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -484.288840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.415893 (E_RNA) where: Base-Base interactions energy: -318.503 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.625 local terms energy: -165.288125 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -38.287 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -484.096315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.096315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270184 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.190 local terms energy: -172.553695 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.537 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -439.956092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.956092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.203574 (E_RNA) where: Base-Base interactions energy: -282.050 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.523 local terms energy: -157.629967 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -31.754 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -450.227918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.227918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.398668 (E_RNA) where: Base-Base interactions energy: -304.283 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.491 local terms energy: -145.624842 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -29.065 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -383.670239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.670239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677007 (E_RNA) where: Base-Base interactions energy: -237.088 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.754 local terms energy: -145.834620 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -26.049 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -367.772481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.772481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.182412 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -92.182 Base-Backbone interact. energy: 0.897 local terms energy: -138.584158 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -22.467 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -371.530459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.530459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.955254 (E_RNA) where: Base-Base interactions energy: -225.489 where: short stacking energy: -84.796 Base-Backbone interact. energy: -1.320 local terms energy: -145.146415 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.011 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -580.576381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674536 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.220 local terms energy: -193.296728 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -51.564 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -564.867263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962358 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -165.862 Base-Backbone interact. energy: -1.239 local terms energy: -186.583673 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -56.214 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: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -547.617251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.867457 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -141.993 Base-Backbone interact. energy: 0.483 local terms energy: -180.612046 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.954 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -515.992772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406625 (E_RNA) where: Base-Base interactions energy: -342.209 where: short stacking energy: -139.415 Base-Backbone interact. energy: -0.092 local terms energy: -174.105631 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -37.261 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -489.211399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.211399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321711 (E_RNA) where: Base-Base interactions energy: -324.417 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.111 local terms energy: -164.793888 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -37.084 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: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -443.751561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.751561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.219091 (E_RNA) where: Base-Base interactions energy: -283.392 where: short stacking energy: -126.792 Base-Backbone interact. energy: 2.772 local terms energy: -163.599612 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -38.657 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -428.028952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.028952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.254331 (E_RNA) where: Base-Base interactions energy: -275.722 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.533 local terms energy: -151.998838 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -29.830 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -374.043645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230273 (E_RNA) where: Base-Base interactions energy: -226.081 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.389 local terms energy: -147.761003 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -18.900 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -368.329259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.329259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.363863 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.847 local terms energy: -144.291936 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -22.784 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -388.799131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.799131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.867363 (E_RNA) where: Base-Base interactions energy: -253.324 where: short stacking energy: -103.812 Base-Backbone interact. energy: 1.520 local terms energy: -137.062784 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -26.258 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -584.079348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486163 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -158.241 Base-Backbone interact. energy: 0.394 local terms energy: -196.742931 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -43.665 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: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -566.897829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273803 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.269 local terms energy: -196.168394 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.490 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -504.429997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.429997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672562 (E_RNA) where: Base-Base interactions energy: -337.996 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.888 local terms energy: -165.787943 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -33.918 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -527.110171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299825 (E_RNA) where: Base-Base interactions energy: -349.913 where: short stacking energy: -144.780 Base-Backbone interact. energy: 0.295 local terms energy: -177.681523 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.219 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -501.670476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.670476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759386 (E_RNA) where: Base-Base interactions energy: -321.051 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.037 local terms energy: -180.671339 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.878 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: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -439.289001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.289001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523695 (E_RNA) where: Base-Base interactions energy: -280.315 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.132 local terms energy: -159.076041 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -35.148 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -442.922558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.922558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.084577 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -102.944 Base-Backbone interact. energy: 0.638 local terms energy: -155.642026 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -29.872 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: 128 Temperature: 1.250000 Total energy: -405.233490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.233490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.315585 (E_RNA) where: Base-Base interactions energy: -273.454 where: short stacking energy: -107.733 Base-Backbone interact. energy: 0.385 local terms energy: -132.246295 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -24.817 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -354.271122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.271122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.217736 (E_RNA) where: Base-Base interactions energy: -210.643 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.306 local terms energy: -144.268214 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.947 (S_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: 128 Temperature: 1.350000 Total energy: -372.975279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.975279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.419251 (E_RNA) where: Base-Base interactions energy: -252.282 where: short stacking energy: -86.820 Base-Backbone interact. energy: 0.214 local terms energy: -121.350851 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -18.711 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -571.990353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.152996 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.199 local terms energy: -191.302836 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -54.541 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -567.461538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760213 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -151.632 Base-Backbone interact. energy: -1.250 local terms energy: -184.906236 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -43.681 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -484.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.416395 (E_RNA) where: Base-Base interactions energy: -308.127 where: short stacking energy: -132.160 Base-Backbone interact. energy: -2.689 local terms energy: -173.600547 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -481.731482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889775 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -137.338 Base-Backbone interact. energy: -1.747 local terms energy: -154.111677 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -35.822 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -512.084485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.170182 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.523 local terms energy: -167.107864 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.432 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: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -473.468335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658861 (E_RNA) where: Base-Base interactions energy: -323.081 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.280 local terms energy: -150.297954 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -38.010 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -429.162109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.162109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.360267 (E_RNA) where: Base-Base interactions energy: -277.635 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.106 local terms energy: -151.619018 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -31.045 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -418.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.313214 (E_RNA) where: Base-Base interactions energy: -277.644 where: short stacking energy: -117.821 Base-Backbone interact. energy: 0.837 local terms energy: -142.505783 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -29.917 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -379.173204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.173204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.351841 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -109.230 Base-Backbone interact. energy: 3.951 local terms energy: -142.774298 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -31.894 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -360.653283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.653283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.179194 (E_RNA) where: Base-Base interactions energy: -222.755 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.475 local terms energy: -137.948526 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -26.587 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -573.094614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233337 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.146 local terms energy: -191.393497 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -53.811 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -574.421660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555265 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.272 local terms energy: -179.544043 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -48.463 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -495.327587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.327587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.438647 (E_RNA) where: Base-Base interactions energy: -319.319 where: short stacking energy: -127.482 Base-Backbone interact. energy: 1.183 local terms energy: -177.302720 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -45.606 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -464.106498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.106498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.256554 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.404 local terms energy: -154.819373 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -33.036 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -505.709344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939077 (E_RNA) where: Base-Base interactions energy: -337.439 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.235 local terms energy: -168.264941 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -44.034 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -477.018245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.159420 (E_RNA) where: Base-Base interactions energy: -315.774 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.392 local terms energy: -160.993339 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -34.345 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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -432.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.423152 (E_RNA) where: Base-Base interactions energy: -300.345 where: short stacking energy: -105.863 Base-Backbone interact. energy: 2.728 local terms energy: -134.806281 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -25.568 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -362.189109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.189109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.198329 (E_RNA) where: Base-Base interactions energy: -220.234 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.137 local terms energy: -141.826571 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -384.580974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027734 (E_RNA) where: Base-Base interactions energy: -241.564 where: short stacking energy: -114.942 Base-Backbone interact. energy: -0.910 local terms energy: -142.553908 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -32.156 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -358.291698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.291698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.610835 (E_RNA) where: Base-Base interactions energy: -213.519 where: short stacking energy: -88.226 Base-Backbone interact. energy: 0.502 local terms energy: -145.594258 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -19.820 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -573.415767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433537 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.813 local terms energy: -187.887022 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.193 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -565.676845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739923 (E_RNA) where: Base-Base interactions energy: -382.852 where: short stacking energy: -153.727 Base-Backbone interact. energy: -2.756 local terms energy: -180.132020 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.747 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -507.378459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438136 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -136.719 Base-Backbone interact. energy: 0.660 local terms energy: -167.386263 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -43.241 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -520.784600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.784600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009000 (E_RNA) where: Base-Base interactions energy: -341.309 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.279 local terms energy: -179.420873 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -39.270 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: 131 Temperature: 1.100000 Total energy: -477.845233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.845233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.026277 (E_RNA) where: Base-Base interactions energy: -308.037 where: short stacking energy: -128.426 Base-Backbone interact. energy: 0.129 local terms energy: -170.117854 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -29.907 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -452.525647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.779825 (E_RNA) where: Base-Base interactions energy: -291.278 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.284 local terms energy: -161.217575 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -32.662 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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -402.922282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.021001 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.225 local terms energy: -134.239547 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -22.569 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -371.324456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.324456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.520900 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.100 local terms energy: -146.271019 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -22.807 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -367.687166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.687166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.787389 (E_RNA) where: Base-Base interactions energy: -229.148 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.242 local terms energy: -138.398302 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -28.098 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: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -369.705998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.705998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.036243 (E_RNA) where: Base-Base interactions energy: -218.819 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.939 local terms energy: -150.278103 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -22.236 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -596.634420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887111 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.152 local terms energy: -194.969168 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -51.746 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -551.672806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795287 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.602 local terms energy: -186.518424 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -53.440 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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -513.857058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.857058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007502 (E_RNA) where: Base-Base interactions energy: -337.784 where: short stacking energy: -152.252 Base-Backbone interact. energy: 0.064 local terms energy: -176.287750 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.717 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: 132 Temperature: 1.050000 Total energy: -508.266890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.266890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.390916 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -147.454 Base-Backbone interact. energy: 1.427 local terms energy: -166.039177 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -41.817 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -461.133873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315283 (E_RNA) where: Base-Base interactions energy: -300.526 where: short stacking energy: -122.800 Base-Backbone interact. energy: -0.034 local terms energy: -160.754843 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -36.947 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -446.187720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.187720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.285896 (E_RNA) where: Base-Base interactions energy: -293.886 where: short stacking energy: -121.498 Base-Backbone interact. energy: 0.834 local terms energy: -153.233429 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -26.901 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -378.129499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.776345 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -112.933 Base-Backbone interact. energy: -0.619 local terms energy: -139.671846 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -25.788 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -390.668656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823181 (E_RNA) where: Base-Base interactions energy: -243.616 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.193 local terms energy: -147.013447 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -23.206 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -365.518743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.162336 (E_RNA) where: Base-Base interactions energy: -226.534 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.233 local terms energy: -139.395492 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -26.863 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -368.793672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.793672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854895 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.758 local terms energy: -132.811484 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -26.392 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: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -593.195782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.195782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215066 (E_RNA) where: Base-Base interactions energy: -400.369 where: short stacking energy: -146.582 Base-Backbone interact. energy: -2.059 local terms energy: -190.787324 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -48.749 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -545.252918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.367971 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.392 local terms energy: -180.403772 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -43.964 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: 133 Temperature: 1.000000 Total energy: -502.607626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614456 (E_RNA) where: Base-Base interactions energy: -325.519 where: short stacking energy: -137.746 Base-Backbone interact. energy: -0.144 local terms energy: -176.951009 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -43.776 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: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -524.021631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083552 (E_RNA) where: Base-Base interactions energy: -335.600 where: short stacking energy: -146.105 Base-Backbone interact. energy: -1.385 local terms energy: -187.098510 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -40.929 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -450.694870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.694870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.731174 (E_RNA) where: Base-Base interactions energy: -290.135 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.248 local terms energy: -160.348470 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -39.214 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -442.151193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.151193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.224162 (E_RNA) where: Base-Base interactions energy: -287.967 where: short stacking energy: -121.307 Base-Backbone interact. energy: -1.312 local terms energy: -152.945107 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -31.180 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -380.243744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.243744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.843319 (E_RNA) where: Base-Base interactions energy: -233.765 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.349 local terms energy: -146.728868 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -26.505 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -373.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.210314 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -98.627 Base-Backbone interact. energy: -1.750 local terms energy: -126.499842 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -17.236 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -363.095056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.095056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308400 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.306 local terms energy: -137.007911 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -21.210 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: 133 Temperature: 1.350000 Total energy: -346.420521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.420521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.593831 (E_RNA) where: Base-Base interactions energy: -216.651 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.376 local terms energy: -129.567373 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -15.959 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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -593.518152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673732 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.777 local terms energy: -199.835375 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -50.757 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -531.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.545882 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -144.867 Base-Backbone interact. energy: -1.381 local terms energy: -163.567383 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -40.637 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -528.994673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.994673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147371 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.145 local terms energy: -171.190303 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.977 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -533.278053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528454 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.264 local terms energy: -170.562118 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -41.173 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -472.789459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.789459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.065094 (E_RNA) where: Base-Base interactions energy: -302.343 where: short stacking energy: -138.319 Base-Backbone interact. energy: -1.120 local terms energy: -169.602624 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -43.821 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -443.897577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.897577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.168444 (E_RNA) where: Base-Base interactions energy: -287.847 where: short stacking energy: -120.253 Base-Backbone interact. energy: -1.015 local terms energy: -155.306387 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -35.510 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: 134 Temperature: 1.200000 Total energy: -405.508530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.508530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.508530 (E_RNA) where: Base-Base interactions energy: -256.062 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.659 local terms energy: -148.787452 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -378.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.344607 (E_RNA) where: Base-Base interactions energy: -227.995 where: short stacking energy: -109.351 Base-Backbone interact. energy: 2.100 local terms energy: -152.449837 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -28.673 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -362.593931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.593931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.908645 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.423 local terms energy: -138.818921 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -19.623 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -359.317023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.317023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.871998 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -92.608 Base-Backbone interact. energy: -1.452 local terms energy: -126.171773 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -17.670 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -594.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865115 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -163.387 Base-Backbone interact. energy: -1.159 local terms energy: -192.900354 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -57.496 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -531.946557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027196 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -152.560 Base-Backbone interact. energy: 0.163 local terms energy: -182.569113 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -44.108 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -545.499423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781451 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.208 local terms energy: -190.057466 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -47.349 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -490.103511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.103511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221451 (E_RNA) where: Base-Base interactions energy: -319.322 where: short stacking energy: -135.413 Base-Backbone interact. energy: -1.071 local terms energy: -169.828695 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -36.810 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -497.732015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.133883 (E_RNA) where: Base-Base interactions energy: -328.307 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.103 local terms energy: -169.724131 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -40.392 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -484.134788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.316339 (E_RNA) where: Base-Base interactions energy: -321.623 where: short stacking energy: -143.423 Base-Backbone interact. energy: -1.052 local terms energy: -161.640895 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -39.723 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -378.635689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874292 (E_RNA) where: Base-Base interactions energy: -245.856 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.328 local terms energy: -132.689756 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -18.150 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -370.514082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.514082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.647535 (E_RNA) where: Base-Base interactions energy: -225.492 where: short stacking energy: -92.252 Base-Backbone interact. energy: -0.301 local terms energy: -144.855224 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -25.044 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -361.151073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.151073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.276994 (E_RNA) where: Base-Base interactions energy: -217.464 where: short stacking energy: -94.672 Base-Backbone interact. energy: 0.392 local terms energy: -144.204596 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -23.381 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: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -345.346416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.565221 (E_RNA) where: Base-Base interactions energy: -213.855 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.604 local terms energy: -131.106195 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -20.458 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -598.011183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124355 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -160.578 Base-Backbone interact. energy: -1.690 local terms energy: -193.601371 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.367 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -508.788867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028068 (E_RNA) where: Base-Base interactions energy: -320.270 where: short stacking energy: -138.484 Base-Backbone interact. energy: 0.556 local terms energy: -189.313730 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -45.156 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -553.053261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.265050 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.126 local terms energy: -186.420278 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -45.515 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -506.523901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.687581 (E_RNA) where: Base-Base interactions energy: -330.693 where: short stacking energy: -139.774 Base-Backbone interact. energy: -1.210 local terms energy: -174.784268 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -39.920 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -504.695772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707507 (E_RNA) where: Base-Base interactions energy: -342.485 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.231 local terms energy: -161.991036 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.025 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -479.249139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273663 (E_RNA) where: Base-Base interactions energy: -299.850 where: short stacking energy: -120.053 Base-Backbone interact. energy: 2.389 local terms energy: -181.813328 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -38.509 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -385.477446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.477446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.956474 (E_RNA) where: Base-Base interactions energy: -238.466 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.258 local terms energy: -147.232749 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -26.699 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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -373.698398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.698398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.971372 (E_RNA) where: Base-Base interactions energy: -229.812 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.579 local terms energy: -143.580458 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -20.796 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -350.085270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.252586 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -82.267 Base-Backbone interact. energy: -0.950 local terms energy: -128.766171 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -18.597 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -353.824267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.824267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129612 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.320 local terms energy: -132.647763 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -25.726 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -578.384074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552761 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -164.406 Base-Backbone interact. energy: 0.226 local terms energy: -188.972619 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -52.802 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -544.660841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883740 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -146.392 Base-Backbone interact. energy: 3.299 local terms energy: -193.196701 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -46.941 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -517.331350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.331350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.485081 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -142.305 Base-Backbone interact. energy: 0.262 local terms energy: -184.492641 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -47.802 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -535.202313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.202313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.778565 (E_RNA) where: Base-Base interactions energy: -354.030 where: short stacking energy: -146.836 Base-Backbone interact. energy: 0.166 local terms energy: -181.914650 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.826 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -489.327993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377332 (E_RNA) where: Base-Base interactions energy: -322.704 where: short stacking energy: -142.366 Base-Backbone interact. energy: -1.158 local terms energy: -165.514812 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -41.027 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -457.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.276042 (E_RNA) where: Base-Base interactions energy: -292.105 where: short stacking energy: -128.322 Base-Backbone interact. energy: 1.404 local terms energy: -166.574708 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -38.775 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -463.075413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.075413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.230646 (E_RNA) where: Base-Base interactions energy: -298.890 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.781 local terms energy: -163.560385 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -31.884 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -377.871653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.871653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.204797 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.664 local terms energy: -138.299574 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -24.656 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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -371.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305655 (E_RNA) where: Base-Base interactions energy: -246.265 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.491 local terms energy: -124.550265 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -21.748 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -349.281565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708319 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -90.462 Base-Backbone interact. energy: 0.475 local terms energy: -131.009967 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -17.007 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -595.743514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995850 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -170.268 Base-Backbone interact. energy: -1.605 local terms energy: -199.321880 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -53.742 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -559.983064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.983064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296856 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -154.339 Base-Backbone interact. energy: -1.811 local terms energy: -179.876972 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -46.050 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -507.761499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.800972 (E_RNA) where: Base-Base interactions energy: -335.761 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.562 local terms energy: -171.477827 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.506 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -515.771625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.771625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992053 (E_RNA) where: Base-Base interactions energy: -341.696 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.600 local terms energy: -173.695547 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -33.629 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: 138 Temperature: 1.100000 Total energy: -500.729642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.729642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887117 (E_RNA) where: Base-Base interactions energy: -312.693 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.371 local terms energy: -187.822738 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -41.747 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -463.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.033277 (E_RNA) where: Base-Base interactions energy: -315.337 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.763 local terms energy: -146.933154 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -36.118 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -423.150025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.150025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.257458 (E_RNA) where: Base-Base interactions energy: -275.801 where: short stacking energy: -111.046 Base-Backbone interact. energy: 0.110 local terms energy: -147.566208 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -30.404 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: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -365.630570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.630570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.308144 (E_RNA) where: Base-Base interactions energy: -227.586 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.106 local terms energy: -138.616326 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -20.549 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -380.122024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.581231 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -90.470 Base-Backbone interact. energy: 4.685 local terms energy: -143.262515 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -19.539 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -363.104319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.104319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.720038 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.389 local terms energy: -133.980202 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -18.881 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -603.443777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.564619 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.069 local terms energy: -192.606228 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -52.588 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: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -557.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535386 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -157.880 Base-Backbone interact. energy: 0.266 local terms energy: -188.950227 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.342 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -518.492645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.492645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723335 (E_RNA) where: Base-Base interactions energy: -330.674 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.220 local terms energy: -187.829242 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -45.511 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -508.855546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182027 (E_RNA) where: Base-Base interactions energy: -329.040 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.141 local terms energy: -180.001133 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -51.794 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: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -514.930080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.930080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963120 (E_RNA) where: Base-Base interactions energy: -352.016 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.564 local terms energy: -162.383481 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.599 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -452.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.399446 (E_RNA) where: Base-Base interactions energy: -301.060 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.917 local terms energy: -150.421867 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -39.694 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -439.763501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.763501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.213658 (E_RNA) where: Base-Base interactions energy: -284.936 where: short stacking energy: -123.218 Base-Backbone interact. energy: 4.909 local terms energy: -160.186616 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.932 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -369.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.232406 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.793 local terms energy: -126.212479 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -21.730 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -382.416761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.416761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.522757 (E_RNA) where: Base-Base interactions energy: -247.922 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.430 local terms energy: -134.170322 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -25.724 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -355.169057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.840248 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -91.308 Base-Backbone interact. energy: 0.809 local terms energy: -129.285423 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -21.613 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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -591.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.161312 (E_RNA) where: Base-Base interactions energy: -394.366 where: short stacking energy: -163.624 Base-Backbone interact. energy: -1.361 local terms energy: -195.434308 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -54.405 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: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -549.680230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333481 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.245 local terms energy: -182.136321 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.653 (S_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: 140 Temperature: 1.000000 Total energy: -498.587909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.774758 (E_RNA) where: Base-Base interactions energy: -328.204 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.116 local terms energy: -170.454672 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.891 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -473.268271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.268271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.268639 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -137.056 Base-Backbone interact. energy: 0.264 local terms energy: -162.604197 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -509.634691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.634691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764096 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.221 local terms energy: -175.942731 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -42.082 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -418.470490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.470490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.866191 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -99.085 Base-Backbone interact. energy: -1.603 local terms energy: -158.939663 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -20.040 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: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -433.490940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.490940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.862903 (E_RNA) where: Base-Base interactions energy: -282.393 where: short stacking energy: -112.712 Base-Backbone interact. energy: -1.004 local terms energy: -150.466414 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -33.324 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -371.973152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.973152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.414771 (E_RNA) where: Base-Base interactions energy: -231.013 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.354 local terms energy: -141.047635 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -21.805 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: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -405.358796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.358796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.893020 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.551 local terms energy: -144.118531 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -29.456 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -354.912631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.912631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.142871 (E_RNA) where: Base-Base interactions energy: -219.341 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.172 local terms energy: -135.629284 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -21.525 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -580.125998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.125998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.206502 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.574 local terms energy: -193.434390 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -52.280 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -556.507982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.507982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.923008 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.995 local terms energy: -177.367575 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.947 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -496.199558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.199558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.492297 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.065 local terms energy: -178.282269 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -32.114 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -525.408640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.720137 (E_RNA) where: Base-Base interactions energy: -347.923 where: short stacking energy: -146.397 Base-Backbone interact. energy: 1.024 local terms energy: -178.820564 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.772 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: 141 Temperature: 1.100000 Total energy: -461.969351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.969351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.507766 (E_RNA) where: Base-Base interactions energy: -307.371 where: short stacking energy: -131.434 Base-Backbone interact. energy: -1.421 local terms energy: -153.715811 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -39.884 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -419.782799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.782799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910452 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -112.797 Base-Backbone interact. energy: 0.660 local terms energy: -154.564333 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -36.477 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: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -428.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.842575 (E_RNA) where: Base-Base interactions energy: -280.960 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.897 local terms energy: -146.985823 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -25.934 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -438.451842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.451842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.999051 (E_RNA) where: Base-Base interactions energy: -275.492 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.271 local terms energy: -163.236415 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -43.558 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -363.256564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.453807 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -94.766 Base-Backbone interact. energy: 1.049 local terms energy: -152.811769 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -28.381 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -353.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.066730 (E_RNA) where: Base-Base interactions energy: -224.079 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.461 local terms energy: -129.527254 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -19.265 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -578.844076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982916 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.330 local terms energy: -191.154950 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.605 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -553.361651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697649 (E_RNA) where: Base-Base interactions energy: -375.675 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.061 local terms energy: -177.961502 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.525 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -530.474663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.474663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619173 (E_RNA) where: Base-Base interactions energy: -343.840 where: short stacking energy: -146.410 Base-Backbone interact. energy: 0.675 local terms energy: -187.454610 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -40.671 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -497.003145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.003145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.094552 (E_RNA) where: Base-Base interactions energy: -322.227 where: short stacking energy: -139.115 Base-Backbone interact. energy: 0.662 local terms energy: -175.529626 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -45.163 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -482.878845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968932 (E_RNA) where: Base-Base interactions energy: -312.002 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.717 local terms energy: -170.249343 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -41.683 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: 142 Temperature: 1.150000 Total energy: -430.065247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.065247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.269239 (E_RNA) where: Base-Base interactions energy: -278.496 where: short stacking energy: -111.584 Base-Backbone interact. energy: -1.472 local terms energy: -150.300881 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -28.567 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -458.551719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.551719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.688996 (E_RNA) where: Base-Base interactions energy: -287.405 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.392 local terms energy: -170.891350 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -43.729 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -403.612207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.612207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.869604 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -100.588 Base-Backbone interact. energy: -1.052 local terms energy: -164.430969 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -35.784 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -337.248946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.945452 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -94.301 Base-Backbone interact. energy: 0.313 local terms energy: -127.654186 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -355.105901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.105901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.269884 (E_RNA) where: Base-Base interactions energy: -220.167 where: short stacking energy: -97.190 Base-Backbone interact. energy: -0.628 local terms energy: -138.474843 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -589.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903233 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -160.654 Base-Backbone interact. energy: -1.148 local terms energy: -196.424517 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.517 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -565.267419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423379 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.093 local terms energy: -193.246212 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -51.894 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: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -527.358944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.673721 (E_RNA) where: Base-Base interactions energy: -342.903 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.415 local terms energy: -184.355872 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -34.967 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -473.173858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.281282 (E_RNA) where: Base-Base interactions energy: -313.381 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.352 local terms energy: -159.548079 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -40.355 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -461.976846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.214996 (E_RNA) where: Base-Base interactions energy: -306.285 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.372 local terms energy: -155.558419 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -33.761 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -459.323729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.323729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.700432 (E_RNA) where: Base-Base interactions energy: -280.692 where: short stacking energy: -122.678 Base-Backbone interact. energy: 2.318 local terms energy: -181.325975 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -41.539 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -425.505931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.505931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.003618 (E_RNA) where: Base-Base interactions energy: -277.895 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.246 local terms energy: -147.863401 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -27.014 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: 143 Temperature: 1.250000 Total energy: -392.255806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.255806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.672868 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -101.106 Base-Backbone interact. energy: -1.232 local terms energy: -136.053513 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -18.881 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -389.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.580188 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.194 local terms energy: -151.450061 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -25.283 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -368.102243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562515 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -108.880 Base-Backbone interact. energy: 0.288 local terms energy: -129.479747 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -21.185 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -584.004157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166636 (E_RNA) where: Base-Base interactions energy: -388.295 where: short stacking energy: -157.037 Base-Backbone interact. energy: -1.013 local terms energy: -194.858390 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -52.912 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -564.847531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.262317 (E_RNA) where: Base-Base interactions energy: -376.964 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.233 local terms energy: -188.065421 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.435 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -533.605988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674945 (E_RNA) where: Base-Base interactions energy: -352.159 where: short stacking energy: -143.181 Base-Backbone interact. energy: 1.062 local terms energy: -182.577445 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -34.111 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -488.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694697 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.308 local terms energy: -167.084061 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -47.201 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -480.433559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.433559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226780 (E_RNA) where: Base-Base interactions energy: -312.072 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.394 local terms energy: -168.760484 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.793 (S_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: 144 Temperature: 1.150000 Total energy: -460.568912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.568912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.844504 (E_RNA) where: Base-Base interactions energy: -306.816 where: short stacking energy: -122.602 Base-Backbone interact. energy: 0.669 local terms energy: -154.697604 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -31.865 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -423.255534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.255534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.321436 (E_RNA) where: Base-Base interactions energy: -283.658 where: short stacking energy: -104.585 Base-Backbone interact. energy: 3.922 local terms energy: -143.585635 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -31.906 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -370.863169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.863169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357501 (E_RNA) where: Base-Base interactions energy: -245.205 where: short stacking energy: -102.929 Base-Backbone interact. energy: -0.019 local terms energy: -126.133594 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -22.884 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -361.714990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.194718 (E_RNA) where: Base-Base interactions energy: -222.272 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.361 local terms energy: -139.561733 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -22.656 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -353.319558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.319558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.447914 (E_RNA) where: Base-Base interactions energy: -224.159 where: short stacking energy: -86.863 Base-Backbone interact. energy: -1.177 local terms energy: -128.112080 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -20.184 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -593.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119796 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -158.491 Base-Backbone interact. energy: -1.185 local terms energy: -196.959409 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -50.466 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: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -556.117355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157192 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.250 local terms energy: -186.018643 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -44.978 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -540.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451257 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -149.230 Base-Backbone interact. energy: -1.886 local terms energy: -167.510839 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -45.015 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -469.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.782704 (E_RNA) where: Base-Base interactions energy: -299.550 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.448 local terms energy: -169.784294 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -35.500 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -449.333437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.333437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.366606 (E_RNA) where: Base-Base interactions energy: -290.781 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.433 local terms energy: -158.152426 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -29.284 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -442.919583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.919583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.047644 (E_RNA) where: Base-Base interactions energy: -291.261 where: short stacking energy: -117.318 Base-Backbone interact. energy: -1.140 local terms energy: -150.646721 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.896 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -437.947500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.947500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.116949 (E_RNA) where: Base-Base interactions energy: -295.200 where: short stacking energy: -120.202 Base-Backbone interact. energy: 0.220 local terms energy: -143.136974 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -30.904 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -413.591189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.591189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.593839 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -110.037 Base-Backbone interact. energy: 0.719 local terms energy: -152.684349 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -373.410479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.410479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.520714 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -99.835 Base-Backbone interact. energy: -1.280 local terms energy: -138.861881 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -23.058 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -363.068853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.068853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.169423 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.626 local terms energy: -127.830172 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -18.884 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -584.310571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582804 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.205 local terms energy: -197.684621 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -51.169 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -561.341054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.341054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.468417 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.687 local terms energy: -177.429393 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.880 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -540.524951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.776715 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.066 local terms energy: -177.850671 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -44.186 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -462.862522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.390113 (E_RNA) where: Base-Base interactions energy: -290.811 where: short stacking energy: -124.305 Base-Backbone interact. energy: 1.238 local terms energy: -173.817645 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -36.093 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -457.200138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.200138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.369657 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.558 local terms energy: -156.957653 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -27.825 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: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -473.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.825036 (E_RNA) where: Base-Base interactions energy: -297.418 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.400 local terms energy: -176.007539 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -44.661 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: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -426.719615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.719615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.899639 (E_RNA) where: Base-Base interactions energy: -275.301 where: short stacking energy: -109.562 Base-Backbone interact. energy: 0.587 local terms energy: -152.185963 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -22.425 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: 146 Temperature: 1.250000 Total energy: -425.862243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.862243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.146310 (E_RNA) where: Base-Base interactions energy: -275.879 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.998 local terms energy: -149.268841 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -30.742 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -374.057130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.506558 (E_RNA) where: Base-Base interactions energy: -241.614 where: short stacking energy: -96.460 Base-Backbone interact. energy: 1.235 local terms energy: -134.126858 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -17.881 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -353.697384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039504 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.564 local terms energy: -133.136173 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -15.986 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -579.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385507 (E_RNA) where: Base-Base interactions energy: -373.896 where: short stacking energy: -157.041 Base-Backbone interact. energy: 0.420 local terms energy: -205.908834 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -47.744 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -577.801380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885407 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -144.346 Base-Backbone interact. energy: -1.672 local terms energy: -200.833178 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.727 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -541.039893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629166 (E_RNA) where: Base-Base interactions energy: -357.186 where: short stacking energy: -143.896 Base-Backbone interact. energy: -2.173 local terms energy: -182.269496 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -40.196 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -475.895344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.118822 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.184 local terms energy: -168.440889 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -41.953 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: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -474.854149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.854149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301861 (E_RNA) where: Base-Base interactions energy: -305.280 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.511 local terms energy: -169.510959 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -34.580 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -439.440578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.440578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.929911 (E_RNA) where: Base-Base interactions energy: -282.427 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.602 local terms energy: -156.901203 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -33.750 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -416.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.589199 (E_RNA) where: Base-Base interactions energy: -285.105 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.307 local terms energy: -131.177577 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -34.466 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -410.890026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.890026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.115319 (E_RNA) where: Base-Base interactions energy: -282.964 where: short stacking energy: -122.496 Base-Backbone interact. energy: 1.380 local terms energy: -129.531178 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -33.735 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -393.906013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.906013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.623427 (E_RNA) where: Base-Base interactions energy: -260.760 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.139 local terms energy: -133.724453 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -25.142 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -343.932470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.932470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450401 (E_RNA) where: Base-Base interactions energy: -217.566 where: short stacking energy: -86.127 Base-Backbone interact. energy: -0.529 local terms energy: -126.354929 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -18.487 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -587.523605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678124 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.789 local terms energy: -189.853555 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -54.543 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -568.200550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304411 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.419 local terms energy: -191.741397 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.574 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -549.588091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953490 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.228 local terms energy: -174.917242 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.001 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -467.369609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.369609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.706344 (E_RNA) where: Base-Base interactions energy: -292.795 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.342 local terms energy: -174.568966 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -33.617 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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -478.084383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.084383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210700 (E_RNA) where: Base-Base interactions energy: -298.393 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.335 local terms energy: -179.483079 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -40.802 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -455.041870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.041870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.067442 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -108.148 Base-Backbone interact. energy: -0.409 local terms energy: -169.867168 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -29.680 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -446.367736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746892 (E_RNA) where: Base-Base interactions energy: -294.602 where: short stacking energy: -123.901 Base-Backbone interact. energy: -1.237 local terms energy: -150.907639 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -37.596 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -381.710212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.911434 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -94.419 Base-Backbone interact. energy: -1.059 local terms energy: -151.246355 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -27.518 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -403.151914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.151914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.767483 (E_RNA) where: Base-Base interactions energy: -255.393 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.149 local terms energy: -148.225234 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -30.115 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -358.752758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.997694 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.438 local terms energy: -126.772596 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -13.323 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -577.216686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792445 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.312 local terms energy: -187.264700 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.440 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -567.524017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570728 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.140 local terms energy: -196.497381 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -50.562 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -541.702259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792141 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.185 local terms energy: -181.735936 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.195 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -493.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.262598 (E_RNA) where: Base-Base interactions energy: -320.130 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.144 local terms energy: -172.988504 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.030 (S_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: 149 Temperature: 1.100000 Total energy: -452.172944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.285173 (E_RNA) where: Base-Base interactions energy: -288.433 where: short stacking energy: -123.638 Base-Backbone interact. energy: 1.447 local terms energy: -165.299501 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -36.558 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: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -498.168007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.168007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809871 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.039 local terms energy: -171.005202 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -38.252 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -436.712995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.712995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.717390 (E_RNA) where: Base-Base interactions energy: -275.299 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.480 local terms energy: -160.938450 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -39.432 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -422.942170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.942170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.116196 (E_RNA) where: Base-Base interactions energy: -272.264 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.298 local terms energy: -150.554436 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -33.556 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: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -357.233911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.233911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324669 (E_RNA) where: Base-Base interactions energy: -221.562 where: short stacking energy: -92.360 Base-Backbone interact. energy: 0.771 local terms energy: -136.533342 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -23.933 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -347.047563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.047563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.300850 (E_RNA) where: Base-Base interactions energy: -215.525 where: short stacking energy: -79.582 Base-Backbone interact. energy: -0.308 local terms energy: -131.467986 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -18.858 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -576.103395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.228490 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.126 local terms energy: -196.881443 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -55.451 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -567.626752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784600 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.808 local terms energy: -187.299919 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -52.167 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -544.981428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.187967 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.087 local terms energy: -167.899004 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -45.243 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -510.893407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.893407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.918729 (E_RNA) where: Base-Base interactions energy: -337.265 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.928 local terms energy: -172.725732 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -43.107 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -502.807941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.807941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.030999 (E_RNA) where: Base-Base interactions energy: -324.478 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.587 local terms energy: -177.965760 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -41.986 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -438.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.316795 (E_RNA) where: Base-Base interactions energy: -289.557 where: short stacking energy: -121.333 Base-Backbone interact. energy: -1.270 local terms energy: -147.489464 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -30.651 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -452.913326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.913326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.273742 (E_RNA) where: Base-Base interactions energy: -286.421 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.307 local terms energy: -166.546064 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -35.974 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -417.459022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.459022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.627399 (E_RNA) where: Base-Base interactions energy: -278.645 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.276 local terms energy: -138.707241 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -31.117 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -368.235384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105021 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -99.121 Base-Backbone interact. energy: 0.404 local terms energy: -145.855686 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -24.301 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -356.380640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.380640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.571125 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.540 local terms energy: -138.362109 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -20.564 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -572.833343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.064117 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.469 local terms energy: -185.546325 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -43.442 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -568.526693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578511 (E_RNA) where: Base-Base interactions energy: -370.083 where: short stacking energy: -143.051 Base-Backbone interact. energy: -1.322 local terms energy: -197.173890 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -51.273 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -545.187783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630178 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -145.262 Base-Backbone interact. energy: -1.126 local terms energy: -179.563036 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.574 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -491.731158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908934 (E_RNA) where: Base-Base interactions energy: -337.113 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.083 local terms energy: -154.712725 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -37.855 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -466.945768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.945768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.016650 (E_RNA) where: Base-Base interactions energy: -304.248 where: short stacking energy: -127.424 Base-Backbone interact. energy: 0.881 local terms energy: -163.649303 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -37.359 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -456.399290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.399290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.892311 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -115.197 Base-Backbone interact. energy: 1.438 local terms energy: -165.979042 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -37.806 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -414.842240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.842240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.973058 (E_RNA) where: Base-Base interactions energy: -274.165 where: short stacking energy: -117.486 Base-Backbone interact. energy: 0.113 local terms energy: -140.921888 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -33.515 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -434.661852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.661852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.941667 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -129.879 Base-Backbone interact. energy: -1.246 local terms energy: -149.440403 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.583 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -357.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613339 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.254 local terms energy: -133.224214 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -25.286 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -353.780300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.780300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.996315 (E_RNA) where: Base-Base interactions energy: -229.285 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.583 local terms energy: -124.128824 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -15.478 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -571.752891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860247 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -149.256 Base-Backbone interact. energy: -1.732 local terms energy: -186.291076 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -48.183 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -566.378285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440332 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -159.637 Base-Backbone interact. energy: -1.119 local terms energy: -169.557030 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -46.955 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: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -564.968769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554368 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -153.438 Base-Backbone interact. energy: -1.504 local terms energy: -189.287827 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -45.365 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -489.721098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.721098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779318 (E_RNA) where: Base-Base interactions energy: -335.769 where: short stacking energy: -142.451 Base-Backbone interact. energy: 2.665 local terms energy: -156.675772 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -38.106 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -482.514304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.514304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.618386 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.590 local terms energy: -165.612534 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -37.901 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -468.425475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.425475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.643859 (E_RNA) where: Base-Base interactions energy: -309.354 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.967 local terms energy: -158.323665 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -39.189 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -433.810096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.810096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150335 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -114.941 Base-Backbone interact. energy: 0.173 local terms energy: -170.216726 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -37.650 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -390.154581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.154581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.263299 (E_RNA) where: Base-Base interactions energy: -248.570 where: short stacking energy: -99.239 Base-Backbone interact. energy: -1.033 local terms energy: -140.660080 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -30.459 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -386.905322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.905322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351607 (E_RNA) where: Base-Base interactions energy: -254.626 where: short stacking energy: -99.313 Base-Backbone interact. energy: -1.602 local terms energy: -131.123311 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -21.097 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -359.212314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.212314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.855435 (E_RNA) where: Base-Base interactions energy: -221.560 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.717 local terms energy: -137.578372 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -25.546 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -579.112454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480606 (E_RNA) where: Base-Base interactions energy: -385.277 where: short stacking energy: -149.210 Base-Backbone interact. energy: 1.059 local terms energy: -195.262715 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -48.704 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -567.263753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504109 (E_RNA) where: Base-Base interactions energy: -381.845 where: short stacking energy: -156.063 Base-Backbone interact. energy: 1.831 local terms energy: -187.489605 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -45.723 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: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -514.482618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840091 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.640 local terms energy: -162.362557 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -41.683 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -478.970709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.045949 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.553 local terms energy: -158.622285 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -36.270 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: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -470.218342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472683 (E_RNA) where: Base-Base interactions energy: -298.601 where: short stacking energy: -132.472 Base-Backbone interact. energy: -1.218 local terms energy: -170.653858 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -37.736 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -461.268971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.268971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.370024 (E_RNA) where: Base-Base interactions energy: -299.034 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.119 local terms energy: -162.216593 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -37.102 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -390.078231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.078231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.540760 (E_RNA) where: Base-Base interactions energy: -240.698 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.177 local terms energy: -149.665209 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -30.021 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -393.580118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.580118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.697999 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.827 local terms energy: -150.489584 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -27.402 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -370.964678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.964678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.079271 (E_RNA) where: Base-Base interactions energy: -224.700 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.328 local terms energy: -146.051820 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -27.876 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -361.515571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.515571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.601751 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -88.085 Base-Backbone interact. energy: 0.100 local terms energy: -142.677622 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -21.143 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -575.937102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141854 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.774 local terms energy: -190.425008 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.565 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -584.341198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390366 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -151.999 Base-Backbone interact. energy: -1.606 local terms energy: -187.885187 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -47.218 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -521.668231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.794326 (E_RNA) where: Base-Base interactions energy: -344.512 where: short stacking energy: -138.618 Base-Backbone interact. energy: -1.085 local terms energy: -176.197001 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.213 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -488.363541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.363541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.746449 (E_RNA) where: Base-Base interactions energy: -326.566 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.177 local terms energy: -161.003439 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -39.091 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: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -484.445383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.445383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.824145 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.476 local terms energy: -158.563756 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -37.272 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -467.217029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.217029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649225 (E_RNA) where: Base-Base interactions energy: -322.362 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.081 local terms energy: -145.206211 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -39.354 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -406.166804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.166804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.341405 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.109 local terms energy: -146.743516 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -22.960 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -386.805192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.805192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183614 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.948 local terms energy: -148.628684 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -26.734 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -366.273890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.273890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486712 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -106.932 Base-Backbone interact. energy: -1.893 local terms energy: -143.094838 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -26.488 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -351.152398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.152398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.937161 (E_RNA) where: Base-Base interactions energy: -208.259 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.222 local terms energy: -143.455658 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -16.837 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -578.903687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.022007 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.179 local terms energy: -200.329986 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -50.016 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -577.728385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950937 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.138 local terms energy: -173.089023 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -50.388 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: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -558.275264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503797 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -157.095 Base-Backbone interact. energy: -1.038 local terms energy: -190.401518 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.697 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -494.352252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.352252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.523695 (E_RNA) where: Base-Base interactions energy: -316.092 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.370 local terms energy: -178.061046 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -41.157 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -474.092403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.092403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136971 (E_RNA) where: Base-Base interactions energy: -302.784 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.838 local terms energy: -170.514811 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -41.621 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -461.493760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.493760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.619383 (E_RNA) where: Base-Base interactions energy: -302.653 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.346 local terms energy: -158.620055 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -41.757 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -415.392023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.392023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.843362 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -122.764 Base-Backbone interact. energy: 1.130 local terms energy: -138.085411 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. 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: -366.624835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.624835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.260090 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -87.152 Base-Backbone interact. energy: -0.381 local terms energy: -145.361081 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -23.150 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -390.011913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580189 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.614 local terms energy: -135.520119 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -20.171 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -353.506227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.506227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991441 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -87.479 Base-Backbone interact. energy: 0.543 local terms energy: -119.103958 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -20.175 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -589.670866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897830 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -161.548 Base-Backbone interact. energy: 1.561 local terms energy: -199.266071 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -50.060 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: 156 Temperature: 0.950000 Total energy: -574.636318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709717 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.133 local terms energy: -199.463532 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -55.934 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -563.482752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640310 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -158.216 Base-Backbone interact. energy: 0.627 local terms energy: -189.146840 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -52.511 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -510.988789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.988789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038025 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.063 local terms energy: -169.871288 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.961 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -459.259917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.259917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.450608 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -127.424 Base-Backbone interact. energy: -0.259 local terms energy: -164.193663 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -37.744 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -455.480168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.480168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.565016 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.307 local terms energy: -143.392146 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -39.046 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -433.945391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.945391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.051345 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -113.180 Base-Backbone interact. energy: 0.250 local terms energy: -161.320725 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -27.676 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: 156 Temperature: 1.250000 Total energy: -377.590351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.590351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234561 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.228 local terms energy: -144.531146 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -20.521 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -355.125394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.125394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439407 (E_RNA) where: Base-Base interactions energy: -219.657 where: short stacking energy: -89.598 Base-Backbone interact. energy: -1.680 local terms energy: -134.102631 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -15.900 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -419.788763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.788763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018852 (E_RNA) where: Base-Base interactions energy: -270.803 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.723 local terms energy: -148.493018 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -28.973 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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -590.713192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141761 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.640 local terms energy: -193.359888 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.456 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -562.288085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684151 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -149.621 Base-Backbone interact. energy: -1.328 local terms energy: -181.286223 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -45.696 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: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -555.125595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.125595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232915 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.240 local terms energy: -185.638654 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -45.246 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -489.549583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633521 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -134.758 Base-Backbone interact. energy: 0.139 local terms energy: -180.445845 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -38.009 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: 157 Temperature: 1.100000 Total energy: -481.854048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.854048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.230746 (E_RNA) where: Base-Base interactions energy: -310.089 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.302 local terms energy: -171.839489 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -40.495 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -460.886345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.886345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.841884 (E_RNA) where: Base-Base interactions energy: -298.735 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.793 local terms energy: -162.313924 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -37.024 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -445.383169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.792583 (E_RNA) where: Base-Base interactions energy: -287.651 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.266 local terms energy: -157.875973 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -33.367 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -374.209084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.209084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286248 (E_RNA) where: Base-Base interactions energy: -240.669 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.362 local terms energy: -133.255411 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -28.182 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -351.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.686132 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -87.988 Base-Backbone interact. energy: 0.872 local terms energy: -146.797009 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -16.655 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -383.826137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350322 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.407 local terms energy: -140.062758 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -20.828 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -573.299199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.299199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512431 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.633 local terms energy: -188.079678 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.544 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -559.705022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716380 (E_RNA) where: Base-Base interactions energy: -379.857 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.952 local terms energy: -178.907097 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -45.489 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -572.503781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810277 (E_RNA) where: Base-Base interactions energy: -370.234 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.786 local terms energy: -201.790780 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -49.271 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -494.794044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.050573 (E_RNA) where: Base-Base interactions energy: -315.402 where: short stacking energy: -131.305 Base-Backbone interact. energy: -1.603 local terms energy: -178.045201 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -34.151 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: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -460.455134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.455134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.910523 (E_RNA) where: Base-Base interactions energy: -303.702 where: short stacking energy: -127.973 Base-Backbone interact. energy: -1.185 local terms energy: -156.023299 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.734 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -451.373420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.693377 (E_RNA) where: Base-Base interactions energy: -289.305 where: short stacking energy: -110.526 Base-Backbone interact. energy: 0.152 local terms energy: -162.540491 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -32.758 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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -441.766862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.930712 (E_RNA) where: Base-Base interactions energy: -289.549 where: short stacking energy: -110.994 Base-Backbone interact. energy: 0.119 local terms energy: -152.500862 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -32.322 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -384.697590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.697590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.580027 (E_RNA) where: Base-Base interactions energy: -234.777 where: short stacking energy: -88.990 Base-Backbone interact. energy: 1.585 local terms energy: -152.387549 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -18.402 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -365.375928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282475 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -90.318 Base-Backbone interact. energy: -0.159 local terms energy: -146.817222 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -26.271 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: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -348.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329240 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.477 local terms energy: -115.786307 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -24.396 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -584.177321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358593 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.943 local terms energy: -194.465038 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -50.003 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -582.963274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079643 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -171.241 Base-Backbone interact. energy: 0.227 local terms energy: -189.170923 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -55.312 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -549.971336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386492 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.503 local terms energy: -171.704035 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -50.229 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -485.091747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.091747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117641 (E_RNA) where: Base-Base interactions energy: -319.546 where: short stacking energy: -136.230 Base-Backbone interact. energy: -0.443 local terms energy: -165.128929 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.879 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -480.287535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.287535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.329928 (E_RNA) where: Base-Base interactions energy: -312.631 where: short stacking energy: -131.991 Base-Backbone interact. energy: 0.211 local terms energy: -167.909983 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -35.656 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -446.340233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.340233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.960947 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.374 local terms energy: -155.952166 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -30.079 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -434.336949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.614785 (E_RNA) where: Base-Base interactions energy: -281.346 where: short stacking energy: -114.950 Base-Backbone interact. energy: 0.534 local terms energy: -153.803279 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -34.822 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -381.167887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.652013 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.532 local terms energy: -141.146970 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -27.890 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -390.933482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.933482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.988310 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.331 local terms energy: -159.321423 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -24.681 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -356.749582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.749582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.494551 (E_RNA) where: Base-Base interactions energy: -211.433 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.122 local terms energy: -145.939743 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -29.532 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: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -598.882532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006853 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.317 local terms energy: -200.152978 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -54.489 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -583.565876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703456 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.525 local terms energy: -197.620746 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.938 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -558.317353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.317353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368339 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -150.577 Base-Backbone interact. energy: 0.078 local terms energy: -187.646679 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -46.751 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -484.207357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.248380 (E_RNA) where: Base-Base interactions energy: -310.367 where: short stacking energy: -136.625 Base-Backbone interact. energy: -1.009 local terms energy: -172.873087 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -36.180 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -471.530802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.590046 (E_RNA) where: Base-Base interactions energy: -298.864 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.747 local terms energy: -171.979213 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -35.916 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -425.520446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.520446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.640692 (E_RNA) where: Base-Base interactions energy: -271.637 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.138 local terms energy: -153.866172 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -33.441 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -440.270281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.270281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705204 (E_RNA) where: Base-Base interactions energy: -278.918 where: short stacking energy: -119.619 Base-Backbone interact. energy: 0.816 local terms energy: -162.602576 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -32.062 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -378.027639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.027639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.376592 (E_RNA) where: Base-Base interactions energy: -236.030 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.062 local terms energy: -142.284311 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -24.856 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -368.130796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.130796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.280604 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -96.084 Base-Backbone interact. energy: 1.582 local terms energy: -134.692495 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -22.844 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -352.990498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.990498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.457554 (E_RNA) where: Base-Base interactions energy: -216.671 where: short stacking energy: -94.446 Base-Backbone interact. energy: -1.043 local terms energy: -135.743623 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -26.548 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -582.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661303 (E_RNA) where: Base-Base interactions energy: -390.697 where: short stacking energy: -154.103 Base-Backbone interact. energy: -1.303 local terms energy: -190.661505 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.514 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -585.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005268 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.530 local terms energy: -207.698030 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -50.372 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -550.177695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301396 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -150.324 Base-Backbone interact. energy: -1.612 local terms energy: -176.710795 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -46.631 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -483.960111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.960111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.182621 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -137.838 Base-Backbone interact. energy: 0.387 local terms energy: -158.804262 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -36.451 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -475.199051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.199051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.414143 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.204 local terms energy: -154.773184 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -34.885 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -457.339926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.339926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.609769 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -123.200 Base-Backbone interact. energy: 0.809 local terms energy: -165.360657 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -28.295 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -382.030211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.030211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.148520 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -102.338 Base-Backbone interact. energy: -1.819 local terms energy: -148.263617 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -22.701 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -373.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.203338 (E_RNA) where: Base-Base interactions energy: -229.802 where: short stacking energy: -96.606 Base-Backbone interact. energy: 2.025 local terms energy: -146.426090 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -20.697 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -364.646656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.775384 (E_RNA) where: Base-Base interactions energy: -240.168 where: short stacking energy: -89.159 Base-Backbone interact. energy: 1.159 local terms energy: -125.766372 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -14.008 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -359.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.500160 (E_RNA) where: Base-Base interactions energy: -238.986 where: short stacking energy: -91.931 Base-Backbone interact. energy: -0.537 local terms energy: -119.977492 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -21.684 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -587.516848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686654 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.228 local terms energy: -195.079026 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -52.123 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -565.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202956 (E_RNA) where: Base-Base interactions energy: -370.944 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.411 local terms energy: -193.847666 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.973 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -558.780901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.780901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881178 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.940 local terms energy: -187.695811 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.647 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -486.592984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.592984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695492 (E_RNA) where: Base-Base interactions energy: -317.932 where: short stacking energy: -138.561 Base-Backbone interact. energy: 2.957 local terms energy: -171.720563 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -42.824 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -481.508494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.508494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.615026 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -137.222 Base-Backbone interact. energy: 2.704 local terms energy: -181.086383 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -42.266 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -459.955922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.955922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323023 (E_RNA) where: Base-Base interactions energy: -302.609 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.150 local terms energy: -157.564187 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -34.681 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -397.816278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.816278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.208882 (E_RNA) where: Base-Base interactions energy: -259.242 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.359 local terms energy: -138.608378 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -30.862 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -373.195786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.195786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.421461 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -103.659 Base-Backbone interact. energy: 0.167 local terms energy: -134.885702 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -20.171 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: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -353.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.058133 (E_RNA) where: Base-Base interactions energy: -222.112 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.881 local terms energy: -131.065222 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -14.775 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -352.772192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.772192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.140646 (E_RNA) where: Base-Base interactions energy: -217.635 where: short stacking energy: -84.659 Base-Backbone interact. energy: 0.945 local terms energy: -136.450698 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -19.023 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: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -585.754351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789983 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.452 local terms energy: -187.446477 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -48.636 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -561.904610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080021 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.071 local terms energy: -186.859717 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -48.980 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -552.103734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298688 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -152.387 Base-Backbone interact. energy: -1.638 local terms energy: -174.750993 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -45.709 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -489.258112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.258112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396777 (E_RNA) where: Base-Base interactions energy: -323.511 where: short stacking energy: -125.061 Base-Backbone interact. energy: -1.253 local terms energy: -164.633335 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -36.466 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -483.108752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.225527 (E_RNA) where: Base-Base interactions energy: -319.293 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.791 local terms energy: -163.141775 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -47.030 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -446.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.218998 (E_RNA) where: Base-Base interactions energy: -286.784 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.232 local terms energy: -159.203141 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -33.035 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -413.407378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.733029 (E_RNA) where: Base-Base interactions energy: -266.097 where: short stacking energy: -111.345 Base-Backbone interact. energy: -0.565 local terms energy: -147.070978 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -29.073 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -416.202039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.202039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.452110 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.046 local terms energy: -145.906689 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -35.203 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -376.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.812579 (E_RNA) where: Base-Base interactions energy: -234.849 where: short stacking energy: -112.802 Base-Backbone interact. energy: 0.055 local terms energy: -142.018697 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -28.589 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -333.953239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.953239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.192479 (E_RNA) where: Base-Base interactions energy: -210.604 where: short stacking energy: -92.534 Base-Backbone interact. energy: 1.189 local terms energy: -124.778251 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -21.685 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: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -599.199855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309052 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.484 local terms energy: -193.144366 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -54.159 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -562.721191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.721191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939378 (E_RNA) where: Base-Base interactions energy: -368.513 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.234 local terms energy: -194.191678 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.548 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -551.171356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634628 (E_RNA) where: Base-Base interactions energy: -365.086 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.364 local terms energy: -186.185350 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -44.551 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -471.000530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.000530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.000530 (E_RNA) where: Base-Base interactions energy: -302.330 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.553 local terms energy: -168.117374 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -464.071113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436964 (E_RNA) where: Base-Base interactions energy: -296.809 where: short stacking energy: -125.734 Base-Backbone interact. energy: -0.881 local terms energy: -166.747109 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -37.324 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -442.850189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.239657 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.322 local terms energy: -166.212273 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -32.153 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -424.804852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.804852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.135897 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -112.723 Base-Backbone interact. energy: -0.755 local terms energy: -158.047705 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -36.084 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -382.876139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.876139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.419662 (E_RNA) where: Base-Base interactions energy: -231.267 where: short stacking energy: -100.020 Base-Backbone interact. energy: 1.558 local terms energy: -153.709788 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -24.880 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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -367.357010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.556002 (E_RNA) where: Base-Base interactions energy: -230.550 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.596 local terms energy: -136.410163 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -18.965 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -352.177346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.350395 (E_RNA) where: Base-Base interactions energy: -218.126 where: short stacking energy: -85.985 Base-Backbone interact. energy: 0.745 local terms energy: -134.969295 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -18.967 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: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -592.909698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095589 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.861 local terms energy: -186.362512 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -53.284 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -574.382489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446940 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -146.217 Base-Backbone interact. energy: 0.043 local terms energy: -185.775478 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -46.794 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -554.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047939 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -142.927 Base-Backbone interact. energy: -0.243 local terms energy: -187.604686 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.958 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -477.237526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414325 (E_RNA) where: Base-Base interactions energy: -320.492 where: short stacking energy: -134.720 Base-Backbone interact. energy: -1.366 local terms energy: -155.555436 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -31.751 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -463.588269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.588269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.959861 (E_RNA) where: Base-Base interactions energy: -297.641 where: short stacking energy: -128.586 Base-Backbone interact. energy: -1.364 local terms energy: -164.954806 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -40.325 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -443.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.988149 (E_RNA) where: Base-Base interactions energy: -278.945 where: short stacking energy: -122.171 Base-Backbone interact. energy: 0.348 local terms energy: -165.391343 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.680 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -449.081917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.081917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.102446 (E_RNA) where: Base-Base interactions energy: -294.762 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.585 local terms energy: -153.755550 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -32.703 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -369.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.135351 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -93.582 Base-Backbone interact. energy: -0.202 local terms energy: -126.985830 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -24.020 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -362.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.849070 (E_RNA) where: Base-Base interactions energy: -226.116 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.846 local terms energy: -136.887301 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -25.524 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -352.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.298586 (E_RNA) where: Base-Base interactions energy: -228.494 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.865 local terms energy: -122.939444 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -19.049 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -592.953692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060405 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.228 local terms energy: -196.813884 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -56.983 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -549.486517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.593352 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.992 local terms energy: -180.344611 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -45.630 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: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -543.507476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.507476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.852175 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.183 local terms energy: -186.207018 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.581 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -476.478380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.478380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.002029 (E_RNA) where: Base-Base interactions energy: -313.400 where: short stacking energy: -148.002 Base-Backbone interact. energy: 0.487 local terms energy: -164.088645 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -43.094 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -473.190665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.190665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.383666 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.786 local terms energy: -156.310303 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -32.847 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -443.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.603667 (E_RNA) where: Base-Base interactions energy: -285.354 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.095 local terms energy: -158.155191 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -27.686 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -432.650552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.650552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.153003 (E_RNA) where: Base-Base interactions energy: -278.323 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.726 local terms energy: -154.103659 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.502 (S_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: 166 Temperature: 1.250000 Total energy: -376.782330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.782330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.793328 (E_RNA) where: Base-Base interactions energy: -235.850 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.218 local terms energy: -140.724998 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -22.225 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -365.018872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.018872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.494586 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -99.729 Base-Backbone interact. energy: -1.219 local terms energy: -137.585852 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -21.850 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -352.851473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.851473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638508 (E_RNA) where: Base-Base interactions energy: -228.425 where: short stacking energy: -91.046 Base-Backbone interact. energy: 1.542 local terms energy: -126.756007 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -14.179 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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -599.966004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154360 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -162.926 Base-Backbone interact. energy: 1.362 local terms energy: -206.543863 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -55.214 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -562.802498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.855830 (E_RNA) where: Base-Base interactions energy: -380.742 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.052 local terms energy: -182.061643 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.900 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -536.843488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.843488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.930683 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -143.291 Base-Backbone interact. energy: -1.421 local terms energy: -190.375528 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -49.905 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -504.899363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.899363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.899745 (E_RNA) where: Base-Base interactions energy: -312.815 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.163 local terms energy: -191.921068 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -458.927562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.927562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.928507 (E_RNA) where: Base-Base interactions energy: -306.295 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.523 local terms energy: -152.109689 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -30.600 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -464.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.180099 (E_RNA) where: Base-Base interactions energy: -291.098 where: short stacking energy: -125.747 Base-Backbone interact. energy: -0.511 local terms energy: -172.571301 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -36.639 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -392.855832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.855832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.994554 (E_RNA) where: Base-Base interactions energy: -245.381 where: short stacking energy: -98.541 Base-Backbone interact. energy: -1.109 local terms energy: -146.504615 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -23.865 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -381.479349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.479349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.669395 (E_RNA) where: Base-Base interactions energy: -243.051 where: short stacking energy: -107.726 Base-Backbone interact. energy: -2.225 local terms energy: -136.393377 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -34.661 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -369.073294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403536 (E_RNA) where: Base-Base interactions energy: -225.181 where: short stacking energy: -91.073 Base-Backbone interact. energy: -2.935 local terms energy: -141.287958 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -27.655 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -334.001918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.298480 (E_RNA) where: Base-Base interactions energy: -213.418 where: short stacking energy: -83.703 Base-Backbone interact. energy: 2.210 local terms energy: -123.091392 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -15.686 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -581.713880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919423 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.265 local terms energy: -190.708323 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -51.412 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: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -582.318862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.318862 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.079 local terms energy: -180.608504 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -550.822894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.822894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.006946 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.835 local terms energy: -179.629948 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -45.885 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -503.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123260 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.402 local terms energy: -175.649921 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -43.580 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: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -479.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.347044 (E_RNA) where: Base-Base interactions energy: -307.141 where: short stacking energy: -133.785 Base-Backbone interact. energy: 1.078 local terms energy: -173.284068 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -39.770 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -451.248537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.248537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.296950 (E_RNA) where: Base-Base interactions energy: -298.734 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.322 local terms energy: -152.240725 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -32.346 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -386.982663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.982663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.182537 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -95.087 Base-Backbone interact. energy: 1.185 local terms energy: -154.384012 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -18.663 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -403.869061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.972060 (E_RNA) where: Base-Base interactions energy: -272.314 where: short stacking energy: -111.378 Base-Backbone interact. energy: 2.199 local terms energy: -133.856996 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -25.785 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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -373.570205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.570205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.995211 (E_RNA) where: Base-Base interactions energy: -227.060 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.582 local terms energy: -146.353827 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -26.987 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -349.377506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.426228 (E_RNA) where: Base-Base interactions energy: -223.056 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.327 local terms energy: -126.042922 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -23.640 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -581.001009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001009 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.235 local terms energy: -201.674927 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -585.999463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230449 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.215 local terms energy: -179.602793 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -47.591 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -543.227005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.227005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246754 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.069 local terms energy: -176.379523 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -46.370 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -501.100099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.102647 (E_RNA) where: Base-Base interactions energy: -336.906 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.372 local terms energy: -163.825091 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.003 (S_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: 169 Temperature: 1.100000 Total energy: -491.023888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.260562 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.149 local terms energy: -167.929503 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -37.755 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -414.757245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.757245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.232496 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.120 local terms energy: -150.832825 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -435.044562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.044562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.120834 (E_RNA) where: Base-Base interactions energy: -276.269 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.155 local terms energy: -158.697251 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -38.146 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -374.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.791784 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -89.958 Base-Backbone interact. energy: 0.404 local terms energy: -148.649425 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.650 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -393.046224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163953 (E_RNA) where: Base-Base interactions energy: -240.311 where: short stacking energy: -99.626 Base-Backbone interact. energy: 0.584 local terms energy: -153.436937 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -28.573 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -368.393878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.998684 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -94.639 Base-Backbone interact. energy: 0.726 local terms energy: -139.895373 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -21.209 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.803989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839447 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.199 local terms energy: -195.184358 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.594 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -570.980931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173266 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.336 local terms energy: -197.385179 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -50.266 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -532.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.394162 (E_RNA) where: Base-Base interactions energy: -350.299 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.542 local terms energy: -181.552879 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.401 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -501.627944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.732910 (E_RNA) where: Base-Base interactions energy: -320.290 where: short stacking energy: -142.347 Base-Backbone interact. energy: -2.152 local terms energy: -179.290791 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -44.668 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: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -485.843617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.843617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.166733 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.944 local terms energy: -170.345960 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -40.277 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: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -384.868448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.868448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.959124 (E_RNA) where: Base-Base interactions energy: -231.323 where: short stacking energy: -92.705 Base-Backbone interact. energy: -1.210 local terms energy: -152.426265 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -22.261 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -393.532471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.532471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.811398 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -111.572 Base-Backbone interact. energy: -1.850 local terms energy: -147.506252 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.643 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -404.819437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.819437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.118532 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -112.608 Base-Backbone interact. energy: 1.480 local terms energy: -157.214839 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -27.819 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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -361.512054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.512054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.158351 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.054 local terms energy: -137.815608 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -18.678 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -355.631017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.631017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.702910 (E_RNA) where: Base-Base interactions energy: -237.143 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.880 local terms energy: -117.679311 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -20.061 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -603.181106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203111 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -175.073 Base-Backbone interact. energy: -2.021 local terms energy: -184.416332 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.374 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -546.373857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488223 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.106 local terms energy: -175.641410 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.414 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: 171 Temperature: 1.000000 Total energy: -584.183770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578817 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.539 local terms energy: -190.066035 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -49.786 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -489.776384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787851 (E_RNA) where: Base-Base interactions energy: -315.142 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.966 local terms energy: -173.679991 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -45.598 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -480.671313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843738 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.853 local terms energy: -153.242943 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -41.280 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -410.956328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.956328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145563 (E_RNA) where: Base-Base interactions energy: -243.016 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.896 local terms energy: -167.233370 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -34.726 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -400.202676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.202676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.449402 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.330 local terms energy: -149.693020 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -32.673 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -396.976808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.976808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.277107 (E_RNA) where: Base-Base interactions energy: -246.756 where: short stacking energy: -105.594 Base-Backbone interact. energy: 1.273 local terms energy: -151.794352 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -32.005 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -372.230604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.285654 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -103.281 Base-Backbone interact. energy: 0.335 local terms energy: -129.708546 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -23.409 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: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -347.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.110780 (E_RNA) where: Base-Base interactions energy: -205.879 where: short stacking energy: -84.328 Base-Backbone interact. energy: -0.494 local terms energy: -141.737825 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -22.339 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: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -595.242891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831731 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.572 local terms energy: -203.275364 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -48.383 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -564.705208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827119 (E_RNA) where: Base-Base interactions energy: -371.098 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.381 local terms energy: -193.348047 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.830 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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -558.713437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809965 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -151.422 Base-Backbone interact. energy: 0.073 local terms energy: -191.959014 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -47.976 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: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -490.330568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.330568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498874 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.290 local terms energy: -161.471327 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -39.744 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -465.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.345850 (E_RNA) where: Base-Base interactions energy: -296.389 where: short stacking energy: -123.285 Base-Backbone interact. energy: 0.936 local terms energy: -169.892747 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -38.336 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -410.272538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.272538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.327377 (E_RNA) where: Base-Base interactions energy: -249.977 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.029 local terms energy: -160.321145 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -35.717 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -390.547969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.672647 (E_RNA) where: Base-Base interactions energy: -232.156 where: short stacking energy: -98.765 Base-Backbone interact. energy: 0.399 local terms energy: -158.915097 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -29.199 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -377.464446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.719779 (E_RNA) where: Base-Base interactions energy: -239.803 where: short stacking energy: -100.873 Base-Backbone interact. energy: 0.006 local terms energy: -137.922660 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -23.410 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -357.338178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.338178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.783592 (E_RNA) where: Base-Base interactions energy: -222.504 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.463 local terms energy: -134.816850 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -20.924 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -347.964984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.964984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.222203 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -89.972 Base-Backbone interact. energy: -1.461 local terms energy: -121.145714 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -19.083 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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -580.182033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291877 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.982 local terms energy: -189.342746 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.547 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: 173 Temperature: 0.950000 Total energy: -558.319417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.319417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425013 (E_RNA) where: Base-Base interactions energy: -378.712 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.426 local terms energy: -179.286956 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -46.370 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -579.025971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186715 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.871 local terms energy: -198.476724 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -49.477 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -477.938963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.527826 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -127.357 Base-Backbone interact. energy: 0.950 local terms energy: -172.287026 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -38.415 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -462.256246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.256246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.552552 (E_RNA) where: Base-Base interactions energy: -297.245 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.985 local terms energy: -164.322097 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -36.132 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -404.610210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.610210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.683723 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -117.267 Base-Backbone interact. energy: 1.037 local terms energy: -146.806930 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -28.998 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: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -427.450902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.450902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.798209 (E_RNA) where: Base-Base interactions energy: -283.343 where: short stacking energy: -121.939 Base-Backbone interact. energy: -1.568 local terms energy: -142.886785 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -32.937 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -386.909737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.227520 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.494 local terms energy: -142.344021 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -24.137 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -366.777173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.777173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061552 (E_RNA) where: Base-Base interactions energy: -234.431 where: short stacking energy: -93.142 Base-Backbone interact. energy: 1.038 local terms energy: -133.668924 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -17.430 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -362.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276564 (E_RNA) where: Base-Base interactions energy: -234.036 where: short stacking energy: -97.494 Base-Backbone interact. energy: -1.284 local terms energy: -126.956353 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -16.022 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -564.575089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717011 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.537 local terms energy: -190.087215 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -46.126 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -578.372655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474349 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.856 local terms energy: -190.565840 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -45.065 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -556.345750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657079 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.185 local terms energy: -192.843213 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -52.507 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: 174 Temperature: 1.050000 Total energy: -487.425620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.425620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.701684 (E_RNA) where: Base-Base interactions energy: -322.316 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.103 local terms energy: -165.283020 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -41.944 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -416.496140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.496140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713540 (E_RNA) where: Base-Base interactions energy: -273.010 where: short stacking energy: -114.877 Base-Backbone interact. energy: 1.340 local terms energy: -145.043393 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -24.791 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -460.780193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.780193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.837679 (E_RNA) where: Base-Base interactions energy: -296.290 where: short stacking energy: -118.660 Base-Backbone interact. energy: 0.443 local terms energy: -164.990331 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -31.324 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -445.831750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.831750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.068405 (E_RNA) where: Base-Base interactions energy: -279.185 where: short stacking energy: -119.442 Base-Backbone interact. energy: -1.478 local terms energy: -165.405403 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -38.858 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -380.421208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.421208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624159 (E_RNA) where: Base-Base interactions energy: -236.349 where: short stacking energy: -92.989 Base-Backbone interact. energy: 0.545 local terms energy: -144.820232 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -21.002 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -386.512218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.512218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.615650 (E_RNA) where: Base-Base interactions energy: -251.739 where: short stacking energy: -109.800 Base-Backbone interact. energy: 0.109 local terms energy: -134.985631 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -18.728 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -376.130689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.224362 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -93.691 Base-Backbone interact. energy: 0.150 local terms energy: -140.612347 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -25.052 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: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -577.890210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.890210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044808 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -169.183 Base-Backbone interact. energy: 2.162 local terms energy: -190.214737 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.761 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -563.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044595 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.327 local terms energy: -181.767143 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -52.792 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -565.393422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624873 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -152.816 Base-Backbone interact. energy: -1.015 local terms energy: -188.771137 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.438 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -496.954740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.954740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.251390 (E_RNA) where: Base-Base interactions energy: -316.937 where: short stacking energy: -133.593 Base-Backbone interact. energy: -0.233 local terms energy: -180.081484 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -43.586 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -421.391044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.391044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.649812 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -116.118 Base-Backbone interact. energy: 0.189 local terms energy: -160.933671 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -32.459 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: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -460.754234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.754234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.845494 (E_RNA) where: Base-Base interactions energy: -293.291 where: short stacking energy: -109.210 Base-Backbone interact. energy: 0.939 local terms energy: -168.493235 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.037 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -435.810473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.810473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.096865 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.680 local terms energy: -166.422222 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -28.505 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -388.537541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.537541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635685 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -107.876 Base-Backbone interact. energy: -0.413 local terms energy: -141.976853 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -21.290 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -373.142696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.458852 (E_RNA) where: Base-Base interactions energy: -233.790 where: short stacking energy: -109.507 Base-Backbone interact. energy: 1.623 local terms energy: -141.291476 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -24.711 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -365.608922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015228 (E_RNA) where: Base-Base interactions energy: -228.853 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.427 local terms energy: -136.735271 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.658 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -581.185018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386705 (E_RNA) where: Base-Base interactions energy: -385.778 where: short stacking energy: -168.647 Base-Backbone interact. energy: 1.080 local terms energy: -196.688638 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -53.609 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -570.096237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324046 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.307 local terms energy: -189.501364 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -53.722 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -498.790880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.790880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903100 (E_RNA) where: Base-Base interactions energy: -315.724 where: short stacking energy: -128.271 Base-Backbone interact. energy: -1.025 local terms energy: -182.154259 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.721 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -551.099690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.288381 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -155.486 Base-Backbone interact. energy: 1.253 local terms energy: -176.614195 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.136 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: 176 Temperature: 1.100000 Total energy: -469.063554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.213293 (E_RNA) where: Base-Base interactions energy: -306.940 where: short stacking energy: -128.814 Base-Backbone interact. energy: -0.185 local terms energy: -162.088011 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -39.375 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -399.345454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.345454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.518479 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.151 local terms energy: -147.963725 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -28.612 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -422.149269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.149269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.218823 (E_RNA) where: Base-Base interactions energy: -275.612 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.236 local terms energy: -146.370034 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -33.083 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: 176 Temperature: 1.250000 Total energy: -369.480475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.480475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644671 (E_RNA) where: Base-Base interactions energy: -234.184 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.943 local terms energy: -134.518018 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -15.580 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -411.639552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.639552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.918412 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -115.214 Base-Backbone interact. energy: 3.244 local terms energy: -142.133453 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -33.859 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -340.385654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.385654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.610832 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -92.074 Base-Backbone interact. energy: 3.969 local terms energy: -122.790903 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -17.021 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: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -579.605881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734211 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.291 local terms energy: -192.502032 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -49.115 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -590.357974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419008 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.893 local terms energy: -202.865703 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -51.066 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -496.727615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.727615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.915452 (E_RNA) where: Base-Base interactions energy: -315.986 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.772 local terms energy: -180.157562 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -42.987 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -529.861406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104305 (E_RNA) where: Base-Base interactions energy: -348.647 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.209 local terms energy: -181.247976 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -44.703 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -490.456711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.456711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681781 (E_RNA) where: Base-Base interactions energy: -332.755 where: short stacking energy: -140.131 Base-Backbone interact. energy: 0.330 local terms energy: -158.256002 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -41.871 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -433.526578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.526578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.714016 (E_RNA) where: Base-Base interactions energy: -286.892 where: short stacking energy: -105.481 Base-Backbone interact. energy: -1.966 local terms energy: -144.855828 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -29.874 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: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -385.804427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.037593 (E_RNA) where: Base-Base interactions energy: -226.675 where: short stacking energy: -102.704 Base-Backbone interact. energy: 0.677 local terms energy: -160.039331 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -27.588 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -368.717472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036459 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -93.258 Base-Backbone interact. energy: 1.008 local terms energy: -145.800241 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -23.960 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -428.674069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.674069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.019810 (E_RNA) where: Base-Base interactions energy: -273.743 where: short stacking energy: -111.888 Base-Backbone interact. energy: 1.117 local terms energy: -156.394040 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -34.672 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -343.184322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.184322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.346042 (E_RNA) where: Base-Base interactions energy: -219.016 where: short stacking energy: -85.510 Base-Backbone interact. energy: -1.007 local terms energy: -123.323025 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -16.622 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -578.860537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945785 (E_RNA) where: Base-Base interactions energy: -386.690 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.322 local terms energy: -191.933368 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -48.485 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -552.646338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779203 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.677 local terms energy: -189.890604 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -45.852 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -542.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847952 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -143.832 Base-Backbone interact. energy: -1.220 local terms energy: -166.313799 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -40.020 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: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -476.626801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819694 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -129.451 Base-Backbone interact. energy: 1.307 local terms energy: -166.269433 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -39.580 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -493.072500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.233506 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.904 local terms energy: -168.243556 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -41.601 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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -454.981175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.981175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.417981 (E_RNA) where: Base-Base interactions energy: -293.936 where: short stacking energy: -121.284 Base-Backbone interact. energy: -0.489 local terms energy: -160.992992 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -35.369 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -387.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.925225 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.347 local terms energy: -135.803679 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -25.505 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -366.308723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585151 (E_RNA) where: Base-Base interactions energy: -213.060 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.261 local terms energy: -153.264600 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -26.682 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -374.993267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250830 (E_RNA) where: Base-Base interactions energy: -238.587 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.935 local terms energy: -135.728453 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -22.758 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -362.685373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.685373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.875516 (E_RNA) where: Base-Base interactions energy: -235.234 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.312 local terms energy: -127.329719 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -21.320 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -589.709442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783089 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -166.704 Base-Backbone interact. energy: -1.210 local terms energy: -191.653028 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.579 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -553.750729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258391 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -153.896 Base-Backbone interact. energy: -2.407 local terms energy: -188.973394 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -40.995 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: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -538.867779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222055 (E_RNA) where: Base-Base interactions energy: -363.948 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.840 local terms energy: -174.434859 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -46.170 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: 179 Temperature: 1.050000 Total energy: -488.723977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.723977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798931 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.084 local terms energy: -175.541079 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -39.198 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -478.666951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033634 (E_RNA) where: Base-Base interactions energy: -316.604 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.246 local terms energy: -162.183774 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -40.758 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: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -408.391952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.674796 (E_RNA) where: Base-Base interactions energy: -244.223 where: short stacking energy: -108.218 Base-Backbone interact. energy: -0.983 local terms energy: -163.468761 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -34.777 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -429.843257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.843257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.119693 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -110.930 Base-Backbone interact. energy: -0.664 local terms energy: -166.699082 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -32.340 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -365.774193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.781874 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -88.380 Base-Backbone interact. energy: 1.153 local terms energy: -138.442223 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -375.651631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.651631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.798980 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.537 local terms energy: -121.731532 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -25.717 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -343.504080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.504080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.802207 (E_RNA) where: Base-Base interactions energy: -225.142 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.654 local terms energy: -118.006023 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -13.040 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -586.914989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.996581 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.411 local terms energy: -201.915143 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -54.206 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -546.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214738 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.364 local terms energy: -181.845083 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -42.840 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -505.047210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105501 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.321 local terms energy: -166.691137 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -43.428 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -501.038879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.038879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.708762 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.067 local terms energy: -183.931496 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.647 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -483.839761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.839761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.596348 (E_RNA) where: Base-Base interactions energy: -304.761 where: short stacking energy: -123.152 Base-Backbone interact. energy: -0.110 local terms energy: -179.725395 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.757 (S_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: 180 Temperature: 1.150000 Total energy: -436.957777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.957777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.098278 (E_RNA) where: Base-Base interactions energy: -283.109 where: short stacking energy: -115.316 Base-Backbone interact. energy: -0.867 local terms energy: -153.122424 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.993 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -376.192527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.464957 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -87.651 Base-Backbone interact. energy: -1.327 local terms energy: -128.560849 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -21.224 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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -409.110187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.110187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.472517 (E_RNA) where: Base-Base interactions energy: -268.580 where: short stacking energy: -110.717 Base-Backbone interact. energy: 1.678 local terms energy: -142.571279 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -26.667 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -359.894973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.894973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.949563 (E_RNA) where: Base-Base interactions energy: -232.620 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.334 local terms energy: -126.995590 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -20.278 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -364.848202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.848202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.289683 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -100.907 Base-Backbone interact. energy: -0.064 local terms energy: -127.385486 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -21.039 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -574.803363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.156350 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -151.096 Base-Backbone interact. energy: -2.035 local terms energy: -191.557238 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -53.494 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -545.407321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564144 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.175 local terms energy: -168.314225 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.835 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: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -553.206682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.206682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313205 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -154.606 Base-Backbone interact. energy: 0.337 local terms energy: -184.013393 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.080 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -508.601658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.601658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762099 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.790 local terms energy: -172.052149 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -39.926 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -481.704604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.704604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777186 (E_RNA) where: Base-Base interactions energy: -305.852 where: short stacking energy: -128.034 Base-Backbone interact. energy: -0.936 local terms energy: -174.989746 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -42.191 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -474.708512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.708512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.752659 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -140.947 Base-Backbone interact. energy: -1.612 local terms energy: -145.450464 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -39.117 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -398.138293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.138293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.675745 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.252 local terms energy: -140.474958 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -23.709 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: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -413.101504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.101504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153478 (E_RNA) where: Base-Base interactions energy: -253.792 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.304 local terms energy: -159.058223 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -27.722 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -355.692738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.692738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.882801 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.148 local terms energy: -138.142064 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -28.378 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -356.228956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.228956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.614000 (E_RNA) where: Base-Base interactions energy: -234.359 where: short stacking energy: -101.242 Base-Backbone interact. energy: 0.987 local terms energy: -123.241661 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -23.753 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -567.118541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170915 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.110 local terms energy: -200.651987 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -49.029 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -570.092759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230858 (E_RNA) where: Base-Base interactions energy: -380.793 where: short stacking energy: -158.011 Base-Backbone interact. energy: -3.906 local terms energy: -185.532158 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -54.367 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -555.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377497 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.096 local terms energy: -179.213279 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -40.645 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -502.161040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.161040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385454 (E_RNA) where: Base-Base interactions energy: -326.738 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.476 local terms energy: -175.171725 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -40.223 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -459.624059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.624059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.723174 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -124.601 Base-Backbone interact. energy: 0.072 local terms energy: -150.961570 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -33.157 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -455.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.818048 (E_RNA) where: Base-Base interactions energy: -279.917 where: short stacking energy: -106.386 Base-Backbone interact. energy: 0.311 local terms energy: -176.212289 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.052 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: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -397.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.768098 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -100.659 Base-Backbone interact. energy: 1.224 local terms energy: -148.242934 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -25.561 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -379.006357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.006357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.270043 (E_RNA) where: Base-Base interactions energy: -233.957 where: short stacking energy: -104.994 Base-Backbone interact. energy: -1.075 local terms energy: -144.237810 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -23.995 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: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -379.584718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.584718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726278 (E_RNA) where: Base-Base interactions energy: -239.273 where: short stacking energy: -92.514 Base-Backbone interact. energy: -1.746 local terms energy: -138.706328 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -22.850 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -357.713902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.052306 (E_RNA) where: Base-Base interactions energy: -214.078 where: short stacking energy: -95.494 Base-Backbone interact. energy: 0.684 local terms energy: -144.658644 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -16.246 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -562.248249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512156 (E_RNA) where: Base-Base interactions energy: -376.191 where: short stacking energy: -153.060 Base-Backbone interact. energy: 0.993 local terms energy: -187.314817 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -45.601 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -574.660479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674907 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.333 local terms energy: -184.811863 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -50.216 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -555.803628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127097 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.278 local terms energy: -180.274173 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -45.413 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -481.291754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.451046 (E_RNA) where: Base-Base interactions energy: -310.804 where: short stacking energy: -130.386 Base-Backbone interact. energy: 0.184 local terms energy: -170.830750 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -39.237 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -457.475919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.475919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527679 (E_RNA) where: Base-Base interactions energy: -294.027 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.294 local terms energy: -163.207276 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.792 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -431.125125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.125125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.527107 (E_RNA) where: Base-Base interactions energy: -285.282 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.778 local terms energy: -145.467307 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -29.210 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -446.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.756597 (E_RNA) where: Base-Base interactions energy: -295.924 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.491 local terms energy: -150.341627 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -36.909 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: 183 Temperature: 1.250000 Total energy: -372.048807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.954912 (E_RNA) where: Base-Base interactions energy: -214.102 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.358 local terms energy: -158.494849 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.906 (S_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: -363.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.463494 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.938 local terms energy: -133.118253 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -20.197 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -352.320890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.681725 (E_RNA) where: Base-Base interactions energy: -216.165 where: short stacking energy: -81.552 Base-Backbone interact. energy: 0.487 local terms energy: -137.004239 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -22.165 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -572.864706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876243 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.152 local terms energy: -189.371626 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -49.569 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -561.064599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197216 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.801 local terms energy: -185.368629 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -42.585 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -556.247441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.247441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515038 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -143.970 Base-Backbone interact. energy: -1.289 local terms energy: -188.701181 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.037 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -511.284866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385531 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -138.991 Base-Backbone interact. energy: -0.129 local terms energy: -188.805921 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -47.036 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -459.123865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.123865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.420592 (E_RNA) where: Base-Base interactions energy: -291.446 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.180 local terms energy: -167.794152 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -35.308 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -437.870906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.870906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.173243 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.289 local terms energy: -164.335796 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -37.737 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -399.420410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.660612 (E_RNA) where: Base-Base interactions energy: -252.790 where: short stacking energy: -117.316 Base-Backbone interact. energy: 1.231 local terms energy: -148.101000 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -19.476 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -415.430986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.430986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.460826 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.415 local terms energy: -152.394071 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -366.424077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.424077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.978776 (E_RNA) where: Base-Base interactions energy: -223.334 where: short stacking energy: -85.637 Base-Backbone interact. energy: 0.933 local terms energy: -144.577677 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -22.479 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -359.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.131284 (E_RNA) where: Base-Base interactions energy: -220.947 where: short stacking energy: -83.084 Base-Backbone interact. energy: -1.653 local terms energy: -137.531587 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -16.635 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -586.017656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151493 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.859 local terms energy: -191.801933 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -54.055 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -565.687611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.687611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899108 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -160.222 Base-Backbone interact. energy: 1.025 local terms energy: -181.852463 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -48.212 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -534.013305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.013305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281048 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -146.133 Base-Backbone interact. energy: 1.639 local terms energy: -191.595022 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -46.815 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -514.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.503981 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -148.089 Base-Backbone interact. energy: -1.377 local terms energy: -175.925250 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -44.577 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -448.970638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.125319 (E_RNA) where: Base-Base interactions energy: -284.052 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.039 local terms energy: -165.033995 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -35.794 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -446.242032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.242032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.282759 (E_RNA) where: Base-Base interactions energy: -300.185 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.348 local terms energy: -145.750160 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -35.927 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: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -400.914012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.914012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.222244 (E_RNA) where: Base-Base interactions energy: -256.283 where: short stacking energy: -102.222 Base-Backbone interact. energy: 0.952 local terms energy: -145.891568 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.036 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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -406.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.223625 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.332 local terms energy: -161.006418 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -33.444 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -358.626411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.626411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948367 (E_RNA) where: Base-Base interactions energy: -233.750 where: short stacking energy: -94.933 Base-Backbone interact. energy: -2.110 local terms energy: -123.088754 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -16.847 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -353.698045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.978031 (E_RNA) where: Base-Base interactions energy: -220.669 where: short stacking energy: -95.244 Base-Backbone interact. energy: 0.647 local terms energy: -133.956431 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -20.629 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -572.870073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085028 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.365 local terms energy: -190.683740 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -51.369 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -573.163814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.163814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534251 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.625 local terms energy: -194.792180 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.731 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -520.021402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.021402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157877 (E_RNA) where: Base-Base interactions energy: -329.701 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.094 local terms energy: -190.362647 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -48.129 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -461.690969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.690969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.856474 (E_RNA) where: Base-Base interactions energy: -277.947 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.227 local terms energy: -183.682924 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -40.794 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: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -484.059822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.192578 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -145.094 Base-Backbone interact. energy: -1.285 local terms energy: -161.727500 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.813 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -445.942128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.107094 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.410 local terms energy: -160.496006 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -32.426 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -407.993440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.993440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.188890 (E_RNA) where: Base-Base interactions energy: -234.789 where: short stacking energy: -100.529 Base-Backbone interact. energy: 1.824 local terms energy: -175.223792 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -33.602 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -425.726874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.726874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.096850 (E_RNA) where: Base-Base interactions energy: -277.379 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.863 local terms energy: -147.854354 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -31.053 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -336.818648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.818648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.197488 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -85.511 Base-Backbone interact. energy: -0.321 local terms energy: -116.257507 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -18.084 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -349.624593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.976034 (E_RNA) where: Base-Base interactions energy: -200.525 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.345 local terms energy: -149.106219 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -20.893 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -578.853187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129631 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.212 local terms energy: -194.951788 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -47.351 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -556.374352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.532165 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -151.879 Base-Backbone interact. energy: -1.675 local terms energy: -190.228373 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -55.116 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: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -513.322197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.322197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.401520 (E_RNA) where: Base-Base interactions energy: -333.158 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.297 local terms energy: -179.947008 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -52.628 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -501.122923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.122923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432410 (E_RNA) where: Base-Base interactions energy: -332.458 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.974 local terms energy: -168.000042 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -39.264 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -458.514600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.514600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.771079 (E_RNA) where: Base-Base interactions energy: -295.011 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.108 local terms energy: -163.651419 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.608 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -433.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.663664 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.174 local terms energy: -161.616974 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -37.977 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -401.931644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.931644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.462905 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -102.015 Base-Backbone interact. energy: -0.074 local terms energy: -150.609004 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -30.852 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: 187 Temperature: 1.250000 Total energy: -372.114877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.502019 (E_RNA) where: Base-Base interactions energy: -227.964 where: short stacking energy: -91.671 Base-Backbone interact. energy: -1.286 local terms energy: -143.251586 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -26.685 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -358.109228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.109228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.358431 (E_RNA) where: Base-Base interactions energy: -220.675 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.897 local terms energy: -136.786042 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -18.329 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -354.556772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.666888 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -92.328 Base-Backbone interact. energy: 0.306 local terms energy: -133.286089 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -19.929 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -579.424967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660688 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.286 local terms energy: -201.569317 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -49.995 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -553.642805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259904 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.072 local terms energy: -178.101089 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.617 (S_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: 188 Temperature: 1.000000 Total energy: -506.433887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.596618 (E_RNA) where: Base-Base interactions energy: -339.807 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.833 local terms energy: -165.956284 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -43.197 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -497.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.992111 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.015 local terms energy: -187.790867 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -47.649 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -447.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446654 (E_RNA) where: Base-Base interactions energy: -290.847 where: short stacking energy: -127.045 Base-Backbone interact. energy: -1.291 local terms energy: -156.308667 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.366 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: 188 Temperature: 1.150000 Total energy: -455.578765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.578765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.323723 (E_RNA) where: Base-Base interactions energy: -299.193 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.661 local terms energy: -156.469956 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -37.043 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -447.726418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876087 (E_RNA) where: Base-Base interactions energy: -277.765 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.266 local terms energy: -169.844671 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -36.873 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -378.617112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.617112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018853 (E_RNA) where: Base-Base interactions energy: -238.936 where: short stacking energy: -95.327 Base-Backbone interact. energy: 1.444 local terms energy: -141.526824 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -18.601 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -394.502052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.881662 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.603 local terms energy: -152.092526 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -25.579 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -394.124997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.124997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.902373 (E_RNA) where: Base-Base interactions energy: -249.310 where: short stacking energy: -102.535 Base-Backbone interact. energy: 0.241 local terms energy: -145.833136 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -32.599 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: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -572.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460491 (E_RNA) where: Base-Base interactions energy: -384.385 where: short stacking energy: -163.867 Base-Backbone interact. energy: 0.417 local terms energy: -188.492631 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -53.181 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -560.489463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506146 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.207 local terms energy: -194.734250 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -41.070 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -512.638692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.638692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.258980 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -139.877 Base-Backbone interact. energy: -1.445 local terms energy: -180.795605 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -39.364 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -490.325242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.325242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.647544 (E_RNA) where: Base-Base interactions energy: -317.254 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.148 local terms energy: -173.244754 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -45.086 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -454.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547583 (E_RNA) where: Base-Base interactions energy: -291.644 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.164 local terms energy: -162.739336 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -30.088 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -446.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.490037 (E_RNA) where: Base-Base interactions energy: -279.158 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.829 local terms energy: -166.502521 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -39.936 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -435.733847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.733847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.010452 (E_RNA) where: Base-Base interactions energy: -278.871 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.180 local terms energy: -156.959305 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.348 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -368.893449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.893449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360002 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -100.101 Base-Backbone interact. energy: 1.180 local terms energy: -142.440921 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -27.235 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -354.314707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.695965 (E_RNA) where: Base-Base interactions energy: -213.081 where: short stacking energy: -83.472 Base-Backbone interact. energy: 0.841 local terms energy: -142.455644 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -19.637 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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -407.006693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.067777 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -110.866 Base-Backbone interact. energy: 0.343 local terms energy: -145.061784 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -32.717 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -584.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655636 (E_RNA) where: Base-Base interactions energy: -390.663 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.427 local terms energy: -193.566552 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -46.680 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -559.899430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.899430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157399 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.257 local terms energy: -183.750708 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -41.347 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -507.115141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.279522 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -142.639 Base-Backbone interact. energy: 0.418 local terms energy: -173.596624 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -37.679 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: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -493.905999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.028283 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -136.490 Base-Backbone interact. energy: -1.338 local terms energy: -168.889910 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -40.097 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -452.948824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.948824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.058473 (E_RNA) where: Base-Base interactions energy: -297.590 where: short stacking energy: -129.058 Base-Backbone interact. energy: -0.682 local terms energy: -154.786471 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -34.674 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -446.516818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.516818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.202423 (E_RNA) where: Base-Base interactions energy: -292.143 where: short stacking energy: -127.001 Base-Backbone interact. energy: 0.060 local terms energy: -155.119724 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -36.203 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -389.007714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.007714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.331980 (E_RNA) where: Base-Base interactions energy: -237.379 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.641 local terms energy: -151.311912 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -20.860 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -413.599900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.599900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.737382 (E_RNA) where: Base-Base interactions energy: -270.118 where: short stacking energy: -108.961 Base-Backbone interact. energy: -0.885 local terms energy: -142.735177 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -35.223 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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -367.004314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.004314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.617783 (E_RNA) where: Base-Base interactions energy: -239.829 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.186 local terms energy: -127.602393 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.823 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -342.817698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.817698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.137343 (E_RNA) where: Base-Base interactions energy: -202.293 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.601 local terms energy: -140.243722 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -15.961 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -583.998865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100929 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.118 local terms energy: -199.619333 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -55.439 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -531.230705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.230705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572668 (E_RNA) where: Base-Base interactions energy: -343.706 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.625 local terms energy: -187.241607 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -47.206 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -532.034210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135522 (E_RNA) where: Base-Base interactions energy: -343.747 where: short stacking energy: -136.472 Base-Backbone interact. energy: -1.057 local terms energy: -187.331488 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -45.084 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -498.401843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.401843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.578255 (E_RNA) where: Base-Base interactions energy: -331.278 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.353 local terms energy: -166.947050 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -43.070 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -468.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.880556 (E_RNA) where: Base-Base interactions energy: -303.944 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.185 local terms energy: -164.751506 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -34.977 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -436.088902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.088902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.218947 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -111.087 Base-Backbone interact. energy: -1.904 local terms energy: -154.437135 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -29.738 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -384.948051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.948051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.086983 (E_RNA) where: Base-Base interactions energy: -255.047 where: short stacking energy: -97.590 Base-Backbone interact. energy: -1.132 local terms energy: -128.907527 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -24.458 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -414.076094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.076094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.604152 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -113.153 Base-Backbone interact. energy: 0.399 local terms energy: -153.855777 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.096 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -394.699613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.959816 (E_RNA) where: Base-Base interactions energy: -262.348 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.787 local terms energy: -131.824444 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -25.913 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -364.388549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.388549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.815574 (E_RNA) where: Base-Base interactions energy: -231.060 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.782 local terms energy: -132.973337 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -17.620 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -587.146357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529227 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -163.589 Base-Backbone interact. energy: -1.321 local terms energy: -198.125956 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -54.692 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -531.862609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.862609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964596 (E_RNA) where: Base-Base interactions energy: -342.174 where: short stacking energy: -143.009 Base-Backbone interact. energy: -2.534 local terms energy: -187.256599 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -42.308 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -542.156704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.373834 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.023 local terms energy: -182.847702 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -45.360 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -480.426429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.426429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.647859 (E_RNA) where: Base-Base interactions energy: -302.613 where: short stacking energy: -118.715 Base-Backbone interact. energy: 0.757 local terms energy: -178.791911 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -40.116 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: 192 Temperature: 1.100000 Total energy: -448.152138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.152138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.070322 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -123.547 Base-Backbone interact. energy: -0.083 local terms energy: -177.701150 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -450.551906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.743558 (E_RNA) where: Base-Base interactions energy: -286.501 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.989 local terms energy: -163.253739 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -33.640 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -399.702324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.702324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.416917 (E_RNA) where: Base-Base interactions energy: -250.592 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.370 local terms energy: -149.454103 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -25.194 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -375.432138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.432138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782752 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -87.207 Base-Backbone interact. energy: -1.707 local terms energy: -143.319424 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -23.618 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -367.797324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.797324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545382 (E_RNA) where: Base-Base interactions energy: -227.793 where: short stacking energy: -97.563 Base-Backbone interact. energy: 0.065 local terms energy: -140.817120 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -17.661 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: 192 Temperature: 1.350000 Total energy: -355.395294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.395294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581282 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -89.292 Base-Backbone interact. energy: 1.647 local terms energy: -116.445786 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -17.628 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -590.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427522 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.249 local terms energy: -194.785341 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -49.334 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -550.355265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417320 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -150.544 Base-Backbone interact. energy: 0.844 local terms energy: -186.531543 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.703 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -509.275201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369695 (E_RNA) where: Base-Base interactions energy: -339.841 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.251 local terms energy: -169.277808 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.829 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -491.629807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.629807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.765714 (E_RNA) where: Base-Base interactions energy: -314.474 where: short stacking energy: -140.627 Base-Backbone interact. energy: -1.604 local terms energy: -175.687020 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -40.366 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -464.988127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.366514 (E_RNA) where: Base-Base interactions energy: -299.816 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.828 local terms energy: -164.722308 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -35.955 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -435.734955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.734955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.902853 (E_RNA) where: Base-Base interactions energy: -284.868 where: short stacking energy: -118.390 Base-Backbone interact. energy: -0.288 local terms energy: -150.746571 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -24.522 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -386.157180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.157180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398267 (E_RNA) where: Base-Base interactions energy: -233.524 where: short stacking energy: -99.069 Base-Backbone interact. energy: -1.365 local terms energy: -151.509504 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -21.928 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -380.925667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.925667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.043305 (E_RNA) where: Base-Base interactions energy: -254.556 where: short stacking energy: -96.678 Base-Backbone interact. energy: -0.193 local terms energy: -126.293683 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -16.994 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -377.877250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.877250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912914 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -91.628 Base-Backbone interact. energy: -1.263 local terms energy: -141.429075 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -21.075 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -357.904500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.904500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.980402 (E_RNA) where: Base-Base interactions energy: -231.428 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.377 local terms energy: -126.175761 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -16.175 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -561.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306694 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.070 local terms energy: -192.412819 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -43.907 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -570.780424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835573 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -155.391 Base-Backbone interact. energy: 1.137 local terms energy: -190.201743 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -53.661 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -511.493440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.574173 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.076 local terms energy: -177.124090 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -44.585 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -509.385566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.688024 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.343 local terms energy: -176.539204 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -45.546 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -447.169702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.169702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.479560 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -122.075 Base-Backbone interact. energy: -0.364 local terms energy: -145.897753 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -32.682 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -460.674702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.834879 (E_RNA) where: Base-Base interactions energy: -293.039 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.071 local terms energy: -167.724899 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -34.237 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -378.383355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.383355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146292 (E_RNA) where: Base-Base interactions energy: -226.771 where: short stacking energy: -101.974 Base-Backbone interact. energy: 1.117 local terms energy: -153.492613 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -377.083432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.685306 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.155 local terms energy: -150.828808 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -363.619956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.619956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.773565 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.776 local terms energy: -127.167338 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -17.649 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -366.208914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.208914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334860 (E_RNA) where: Base-Base interactions energy: -231.060 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.523 local terms energy: -134.751711 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -22.526 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -570.190003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556792 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.382 local terms energy: -191.358869 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -50.430 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -565.760558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912892 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.253 local terms energy: -186.376038 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.159 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -524.290279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391985 (E_RNA) where: Base-Base interactions energy: -339.025 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.106 local terms energy: -185.261081 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -44.089 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -488.619344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.628344 (E_RNA) where: Base-Base interactions energy: -318.974 where: short stacking energy: -130.034 Base-Backbone interact. energy: 0.115 local terms energy: -169.768939 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -433.161497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.161497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.299774 (E_RNA) where: Base-Base interactions energy: -272.663 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.109 local terms energy: -160.527218 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -31.481 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -441.673839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.899517 (E_RNA) where: Base-Base interactions energy: -284.555 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.136 local terms energy: -157.208275 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -27.847 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -381.969426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072522 (E_RNA) where: Base-Base interactions energy: -236.488 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.259 local terms energy: -145.324654 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -22.491 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -367.575319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.575319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.910416 (E_RNA) where: Base-Base interactions energy: -235.297 where: short stacking energy: -99.146 Base-Backbone interact. energy: 1.637 local terms energy: -134.250292 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -26.251 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -364.716228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.716228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.111738 (E_RNA) where: Base-Base interactions energy: -225.721 where: short stacking energy: -102.204 Base-Backbone interact. energy: 0.033 local terms energy: -139.423614 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -21.644 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -346.343817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.343817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511347 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.476 local terms energy: -128.509112 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -14.018 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -581.520619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550609 (E_RNA) where: Base-Base interactions energy: -380.507 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.056 local terms energy: -200.987742 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.030 (S_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: 196 Temperature: 0.950000 Total energy: -560.079676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449489 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.463 local terms energy: -188.484426 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.395 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -496.060823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.060823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.918188 (E_RNA) where: Base-Base interactions energy: -320.462 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.365 local terms energy: -176.091287 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.445 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -498.321855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.321855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396873 (E_RNA) where: Base-Base interactions energy: -325.762 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.389 local terms energy: -172.246069 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -45.796 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -470.496235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.496235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644658 (E_RNA) where: Base-Base interactions energy: -313.832 where: short stacking energy: -132.976 Base-Backbone interact. energy: 3.434 local terms energy: -160.246149 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -36.261 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -436.005867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.005867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138775 (E_RNA) where: Base-Base interactions energy: -280.025 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.509 local terms energy: -155.604689 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -36.328 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: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -386.391982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.391982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.624205 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -97.456 Base-Backbone interact. energy: -1.178 local terms energy: -149.124267 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -22.231 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -374.466405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.466405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.646077 (E_RNA) where: Base-Base interactions energy: -220.732 where: short stacking energy: -93.769 Base-Backbone interact. energy: -1.235 local terms energy: -152.678952 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -28.142 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -365.859992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.859992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177467 (E_RNA) where: Base-Base interactions energy: -240.439 where: short stacking energy: -107.139 Base-Backbone interact. energy: 0.993 local terms energy: -126.731500 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -24.453 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -352.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334693 (E_RNA) where: Base-Base interactions energy: -220.086 where: short stacking energy: -82.724 Base-Backbone interact. energy: 0.988 local terms energy: -134.236694 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -20.553 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -586.081902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218783 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -167.274 Base-Backbone interact. energy: -1.196 local terms energy: -190.223330 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -55.875 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -558.191409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238502 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.784 local terms energy: -185.724914 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -52.662 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -466.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.614602 (E_RNA) where: Base-Base interactions energy: -299.871 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.718 local terms energy: -166.024964 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -38.135 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -514.460873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.460873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556426 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.426 local terms energy: -182.388267 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.184 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -454.105080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267641 (E_RNA) where: Base-Base interactions energy: -287.420 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.532 local terms energy: -166.315309 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -35.930 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: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -448.561662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.561662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.605614 (E_RNA) where: Base-Base interactions energy: -280.215 where: short stacking energy: -120.307 Base-Backbone interact. energy: 0.119 local terms energy: -168.509424 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -37.173 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -385.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.378986 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -110.124 Base-Backbone interact. energy: 0.050 local terms energy: -134.075084 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -19.880 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: 197 Temperature: 1.250000 Total energy: -378.794121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.045025 (E_RNA) where: Base-Base interactions energy: -250.810 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.027 local terms energy: -128.208062 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -11.373 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -356.283711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.641413 (E_RNA) where: Base-Base interactions energy: -243.215 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.862 local terms energy: -112.564554 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -14.911 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -348.028739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.028739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.446804 (E_RNA) where: Base-Base interactions energy: -221.557 where: short stacking energy: -84.005 Base-Backbone interact. energy: 5.112 local terms energy: -132.002005 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -16.862 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -593.738011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772111 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.186 local terms energy: -200.129702 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -565.189711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531338 (E_RNA) where: Base-Base interactions energy: -379.974 where: short stacking energy: -155.573 Base-Backbone interact. energy: -1.135 local terms energy: -184.421949 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -52.897 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -486.624899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.107022 (E_RNA) where: Base-Base interactions energy: -310.796 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.733 local terms energy: -175.578758 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -36.694 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -508.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346624 (E_RNA) where: Base-Base interactions energy: -329.460 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.681 local terms energy: -178.205363 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -38.462 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -457.084398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.084398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.829181 (E_RNA) where: Base-Base interactions energy: -285.807 where: short stacking energy: -137.844 Base-Backbone interact. energy: 0.625 local terms energy: -172.647082 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -39.617 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: 198 Temperature: 1.150000 Total energy: -435.568108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.568108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.707697 (E_RNA) where: Base-Base interactions energy: -277.757 where: short stacking energy: -112.746 Base-Backbone interact. energy: 1.173 local terms energy: -159.123705 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -33.227 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -381.218891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.218891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.500822 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.585 local terms energy: -135.779973 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -18.192 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -371.405641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.405641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.528225 (E_RNA) where: Base-Base interactions energy: -233.875 where: short stacking energy: -100.033 Base-Backbone interact. energy: -0.367 local terms energy: -137.286039 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -22.297 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -368.778868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.778868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.881412 (E_RNA) where: Base-Base interactions energy: -244.504 where: short stacking energy: -101.910 Base-Backbone interact. energy: 0.212 local terms energy: -124.588959 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -23.827 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -359.911292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.423024 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -96.878 Base-Backbone interact. energy: 0.047 local terms energy: -138.349256 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -21.413 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -585.794325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839453 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -147.117 Base-Backbone interact. energy: 0.284 local terms energy: -202.448070 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -49.883 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: 199 Temperature: 0.950000 Total energy: -582.344694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711759 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -159.090 Base-Backbone interact. energy: -1.712 local terms energy: -195.545634 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -51.621 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -496.819954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.843750 (E_RNA) where: Base-Base interactions energy: -311.569 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.949 local terms energy: -184.325853 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -40.930 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -506.261867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.445532 (E_RNA) where: Base-Base interactions energy: -332.069 where: short stacking energy: -129.995 Base-Backbone interact. energy: -1.566 local terms energy: -172.811157 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -37.067 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: 199 Temperature: 1.100000 Total energy: -459.456016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.547413 (E_RNA) where: Base-Base interactions energy: -300.534 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.525 local terms energy: -158.488082 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -36.519 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -442.865213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.865213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.074862 (E_RNA) where: Base-Base interactions energy: -284.141 where: short stacking energy: -115.368 Base-Backbone interact. energy: 0.474 local terms energy: -159.408584 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -38.037 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -382.602390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.602390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152201 (E_RNA) where: Base-Base interactions energy: -238.040 where: short stacking energy: -102.143 Base-Backbone interact. energy: -0.873 local terms energy: -144.238967 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -22.122 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -379.817359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.817359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.973450 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -100.790 Base-Backbone interact. energy: 1.032 local terms energy: -134.290902 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -24.745 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -368.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.568778 (E_RNA) where: Base-Base interactions energy: -230.428 where: short stacking energy: -87.530 Base-Backbone interact. energy: 1.296 local terms energy: -139.437001 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -24.614 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -351.621261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.112998 (E_RNA) where: Base-Base interactions energy: -216.570 where: short stacking energy: -82.626 Base-Backbone interact. energy: -1.426 local terms energy: -134.117431 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -17.751 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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -577.665082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809034 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.354 local terms energy: -184.164701 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -47.939 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -569.881694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030208 (E_RNA) where: Base-Base interactions energy: -370.717 where: short stacking energy: -152.871 Base-Backbone interact. energy: 0.261 local terms energy: -199.573737 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -52.563 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -518.340636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.384295 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -142.189 Base-Backbone interact. energy: 0.662 local terms energy: -179.120534 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -43.524 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: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -481.421665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.421665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499482 (E_RNA) where: Base-Base interactions energy: -304.364 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.107 local terms energy: -177.028530 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -38.579 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -453.997049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.997049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052393 (E_RNA) where: Base-Base interactions energy: -291.615 where: short stacking energy: -117.053 Base-Backbone interact. energy: -1.477 local terms energy: -160.960409 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -24.730 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: 200 Temperature: 1.150000 Total energy: -457.042147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.042147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319773 (E_RNA) where: Base-Base interactions energy: -301.975 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.297 local terms energy: -155.048013 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -32.185 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: 200 Temperature: 1.200000 Total energy: -385.799899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.050149 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.318 local terms energy: -142.794238 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -18.828 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -368.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.775736 (E_RNA) where: Base-Base interactions energy: -224.642 where: short stacking energy: -89.628 Base-Backbone interact. energy: 0.795 local terms energy: -144.929340 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -25.322 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: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -371.505246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.796284 (E_RNA) where: Base-Base interactions energy: -249.775 where: short stacking energy: -116.153 Base-Backbone interact. energy: 1.237 local terms energy: -123.258141 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -31.396 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -366.980369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315369 (E_RNA) where: Base-Base interactions energy: -229.950 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.505 local terms energy: -136.860621 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -15.775 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -599.419753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749291 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.280 local terms energy: -196.875278 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -52.132 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: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -572.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863763 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.544 local terms energy: -186.008960 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -53.925 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -517.429874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.573662 (E_RNA) where: Base-Base interactions energy: -338.395 where: short stacking energy: -138.696 Base-Backbone interact. energy: -0.436 local terms energy: -178.742568 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -41.184 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: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -482.979152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.979152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.106604 (E_RNA) where: Base-Base interactions energy: -304.541 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.233 local terms energy: -178.332037 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -41.520 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -466.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701431 (E_RNA) where: Base-Base interactions energy: -318.427 where: short stacking energy: -133.219 Base-Backbone interact. energy: 0.496 local terms energy: -148.770403 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -33.189 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: 201 Temperature: 1.150000 Total energy: -469.008205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.008205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.498083 (E_RNA) where: Base-Base interactions energy: -298.021 where: short stacking energy: -123.030 Base-Backbone interact. energy: -0.801 local terms energy: -170.675961 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -33.518 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -391.035439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.260773 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -107.611 Base-Backbone interact. energy: -2.537 local terms energy: -143.416434 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -24.338 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -405.911651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.026986 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -103.945 Base-Backbone interact. energy: 2.141 local terms energy: -143.489969 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -22.603 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -361.963994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.963994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.384673 (E_RNA) where: Base-Base interactions energy: -218.577 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.382 local terms energy: -143.425455 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -24.791 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -360.492512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.274310 (E_RNA) where: Base-Base interactions energy: -232.650 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.898 local terms energy: -127.725934 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -19.231 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -587.806695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.806695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896936 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.661 local terms energy: -192.771048 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -51.002 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -582.198907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317416 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.900 local terms energy: -189.024351 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -46.246 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: 202 Temperature: 1.000000 Total energy: -508.802020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.077093 (E_RNA) where: Base-Base interactions energy: -326.067 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.106 local terms energy: -182.903904 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -43.925 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -469.613085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.613085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689651 (E_RNA) where: Base-Base interactions energy: -297.793 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.228 local terms energy: -171.668482 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -42.113 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -467.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306924 (E_RNA) where: Base-Base interactions energy: -288.463 where: short stacking energy: -126.653 Base-Backbone interact. energy: 0.808 local terms energy: -179.651536 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -38.353 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -475.704711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.704711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832368 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.415 local terms energy: -147.614045 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -37.244 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -381.973383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.973383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185245 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -104.444 Base-Backbone interact. energy: 0.134 local terms energy: -137.343263 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -21.552 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -382.703277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.703277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.083061 (E_RNA) where: Base-Base interactions energy: -242.902 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.410 local terms energy: -139.770313 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -23.204 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -349.590405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.590405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.853268 (E_RNA) where: Base-Base interactions energy: -207.128 where: short stacking energy: -83.991 Base-Backbone interact. energy: -1.661 local terms energy: -141.064225 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -19.412 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -352.575020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903114 (E_RNA) where: Base-Base interactions energy: -219.895 where: short stacking energy: -94.353 Base-Backbone interact. energy: 3.215 local terms energy: -136.222836 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -20.614 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -589.447862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524989 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.997 local terms energy: -193.119630 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -47.111 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -577.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.752557 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -168.780 Base-Backbone interact. energy: -1.063 local terms energy: -183.455579 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -54.081 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: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -513.314540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.551523 (E_RNA) where: Base-Base interactions energy: -335.121 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.476 local terms energy: -177.954489 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -41.491 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -476.847262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.056135 (E_RNA) where: Base-Base interactions energy: -301.204 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.437 local terms energy: -175.414829 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -43.330 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -489.956784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.956784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.113771 (E_RNA) where: Base-Base interactions energy: -316.498 where: short stacking energy: -133.670 Base-Backbone interact. energy: -1.154 local terms energy: -172.462381 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -41.006 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -467.494125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.887334 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.448 local terms energy: -167.717802 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -37.687 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -390.392644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.410857 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -102.595 Base-Backbone interact. energy: -1.388 local terms energy: -128.717777 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -21.176 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -384.614233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.614233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463580 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.593 local terms energy: -144.368825 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -31.149 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -373.884759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.884759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042326 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -87.301 Base-Backbone interact. energy: 0.398 local terms energy: -137.700518 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -18.606 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: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -355.501093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.501093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776748 (E_RNA) where: Base-Base interactions energy: -222.228 where: short stacking energy: -96.391 Base-Backbone interact. energy: -1.274 local terms energy: -132.274709 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -20.545 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -582.133727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177299 (E_RNA) where: Base-Base interactions energy: -388.899 where: short stacking energy: -168.051 Base-Backbone interact. energy: -2.088 local terms energy: -191.189778 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -56.461 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -574.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023971 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -151.921 Base-Backbone interact. energy: 0.568 local terms energy: -202.680637 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -50.815 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: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -496.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132869 (E_RNA) where: Base-Base interactions energy: -334.625 where: short stacking energy: -145.784 Base-Backbone interact. energy: 1.568 local terms energy: -164.075354 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -42.286 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -490.282675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.543435 (E_RNA) where: Base-Base interactions energy: -311.579 where: short stacking energy: -135.068 Base-Backbone interact. energy: -2.317 local terms energy: -176.647390 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -41.333 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -482.326379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.326379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613334 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.140 local terms energy: -163.482343 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.366 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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -468.582738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.582738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.293576 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -112.377 Base-Backbone interact. energy: -0.406 local terms energy: -174.481745 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -34.385 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -407.287611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.287611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.429244 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -113.418 Base-Backbone interact. energy: 0.743 local terms energy: -151.144821 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -31.617 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -381.960943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.960943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334059 (E_RNA) where: Base-Base interactions energy: -241.050 where: short stacking energy: -98.318 Base-Backbone interact. energy: -2.112 local terms energy: -139.171903 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -24.887 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -363.692202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.898707 (E_RNA) where: Base-Base interactions energy: -221.615 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.084 local terms energy: -142.199726 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -22.799 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: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -344.068373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.068373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.425605 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -84.029 Base-Backbone interact. energy: 0.752 local terms energy: -130.478338 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -14.613 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -572.122023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377595 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -158.163 Base-Backbone interact. energy: -3.258 local terms energy: -193.635335 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -52.110 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: 205 Temperature: 0.950000 Total energy: -564.067997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137561 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -158.495 Base-Backbone interact. energy: 1.448 local terms energy: -181.984080 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.200 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -499.069418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.069418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.217548 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -122.959 Base-Backbone interact. energy: -1.923 local terms energy: -177.610211 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -34.907 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -466.784635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.784635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014872 (E_RNA) where: Base-Base interactions energy: -301.866 where: short stacking energy: -121.678 Base-Backbone interact. energy: -1.568 local terms energy: -163.580691 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -32.795 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -454.780838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.780838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.059356 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -123.766 Base-Backbone interact. energy: 0.062 local terms energy: -178.476475 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -40.091 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -420.084669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.084669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.287140 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -108.448 Base-Backbone interact. energy: -0.499 local terms energy: -164.360534 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -29.840 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -453.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.151870 (E_RNA) where: Base-Base interactions energy: -296.343 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.810 local terms energy: -155.998909 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -33.096 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -371.736753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.736753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.941897 (E_RNA) where: Base-Base interactions energy: -230.996 where: short stacking energy: -88.789 Base-Backbone interact. energy: 2.269 local terms energy: -143.214717 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -25.091 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: 205 Temperature: 1.300000 Total energy: -377.292619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.292619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555522 (E_RNA) where: Base-Base interactions energy: -235.104 where: short stacking energy: -101.395 Base-Backbone interact. energy: -0.614 local terms energy: -141.837666 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -22.649 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -353.723357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.723357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009256 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -100.425 Base-Backbone interact. energy: 0.506 local terms energy: -113.999310 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -20.719 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -583.730414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730414 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.034 local terms energy: -196.423218 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -53.324 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -564.490327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959322 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -159.358 Base-Backbone interact. energy: -1.085 local terms energy: -184.382756 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.627 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -500.617737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743994 (E_RNA) where: Base-Base interactions energy: -325.142 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.568 local terms energy: -175.034268 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -32.378 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -481.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424926 (E_RNA) where: Base-Base interactions energy: -310.936 where: short stacking energy: -113.203 Base-Backbone interact. energy: 0.390 local terms energy: -170.879472 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -32.299 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -472.957731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080276 (E_RNA) where: Base-Base interactions energy: -308.650 where: short stacking energy: -128.412 Base-Backbone interact. energy: -1.042 local terms energy: -163.388020 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.939 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -419.907660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.907660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.970512 (E_RNA) where: Base-Base interactions energy: -257.445 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.362 local terms energy: -162.163868 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -21.288 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -447.736488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.736488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.836841 (E_RNA) where: Base-Base interactions energy: -297.010 where: short stacking energy: -125.443 Base-Backbone interact. energy: 2.269 local terms energy: -153.095849 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -30.915 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -384.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.418146 (E_RNA) where: Base-Base interactions energy: -232.211 where: short stacking energy: -96.924 Base-Backbone interact. energy: 1.114 local terms energy: -153.320581 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -31.099 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -374.330941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.330941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.748558 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -87.621 Base-Backbone interact. energy: -1.693 local terms energy: -139.446066 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.299 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -387.704878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.704878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.141944 (E_RNA) where: Base-Base interactions energy: -250.999 where: short stacking energy: -101.688 Base-Backbone interact. energy: -0.374 local terms energy: -136.769537 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -26.487 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -575.340308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577960 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.124 local terms energy: -197.838847 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -55.015 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: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -575.393240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490599 (E_RNA) where: Base-Base interactions energy: -378.660 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.253 local terms energy: -196.577214 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -58.830 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -498.669352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.669352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.677648 (E_RNA) where: Base-Base interactions energy: -315.379 where: short stacking energy: -133.109 Base-Backbone interact. energy: 0.546 local terms energy: -183.844841 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. 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: -507.797365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.126503 (E_RNA) where: Base-Base interactions energy: -342.337 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.479 local terms energy: -165.311316 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -42.894 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -466.046255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.046255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.176699 (E_RNA) where: Base-Base interactions energy: -307.265 where: short stacking energy: -129.252 Base-Backbone interact. energy: -2.825 local terms energy: -156.087169 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.002 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -454.094899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.205354 (E_RNA) where: Base-Base interactions energy: -295.496 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.400 local terms energy: -158.308740 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -33.930 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -368.448649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.448649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.977265 (E_RNA) where: Base-Base interactions energy: -225.171 where: short stacking energy: -100.519 Base-Backbone interact. energy: -1.165 local terms energy: -142.641473 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -18.505 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -366.922290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.922290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.145754 (E_RNA) where: Base-Base interactions energy: -231.708 where: short stacking energy: -101.210 Base-Backbone interact. energy: 0.285 local terms energy: -135.722477 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -24.726 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -367.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.020848 (E_RNA) where: Base-Base interactions energy: -227.720 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.868 local terms energy: -139.433489 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -17.887 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -346.143661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.143661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.476677 (E_RNA) where: Base-Base interactions energy: -218.347 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.437 local terms energy: -127.692593 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -11.326 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -574.960566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111193 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -166.778 Base-Backbone interact. energy: -1.107 local terms energy: -183.526877 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -54.066 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -566.857339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.857339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882309 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -154.688 Base-Backbone interact. energy: 1.010 local terms energy: -196.272364 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -46.645 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -500.823714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.823714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.900618 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.252 local terms energy: -168.620279 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -41.748 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: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -481.820290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.820290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.110879 (E_RNA) where: Base-Base interactions energy: -310.262 where: short stacking energy: -138.906 Base-Backbone interact. energy: -1.351 local terms energy: -170.497095 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -42.269 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: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -482.617205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.617205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719833 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.195 local terms energy: -162.922389 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -33.507 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -443.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.567160 (E_RNA) where: Base-Base interactions energy: -292.320 where: short stacking energy: -116.238 Base-Backbone interact. energy: 0.594 local terms energy: -151.841760 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -32.767 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -398.473335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.473335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.624139 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -102.992 Base-Backbone interact. energy: 0.680 local terms energy: -146.798705 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -18.729 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -374.668196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.668196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988370 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -99.580 Base-Backbone interact. energy: -1.268 local terms energy: -129.276725 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -22.800 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -357.919604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.919604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.111205 (E_RNA) where: Base-Base interactions energy: -234.747 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.568 local terms energy: -122.796175 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -11.829 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -341.645545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.645545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.814245 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -88.824 Base-Backbone interact. energy: 0.170 local terms energy: -132.208673 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -18.307 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -567.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497392 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.488 local terms energy: -187.466986 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.373 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -572.397910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047931 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.671 local terms energy: -195.057716 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -492.951329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.951329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001618 (E_RNA) where: Base-Base interactions energy: -325.364 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.097 local terms energy: -167.540178 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -37.836 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -478.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.446844 (E_RNA) where: Base-Base interactions energy: -302.579 where: short stacking energy: -127.943 Base-Backbone interact. energy: -1.085 local terms energy: -174.782512 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -44.034 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -520.845685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.845685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.897114 (E_RNA) where: Base-Base interactions energy: -341.758 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.110 local terms energy: -179.029149 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -39.823 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -440.809893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.809893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.053239 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -127.406 Base-Backbone interact. energy: -1.356 local terms energy: -144.116742 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.999 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -392.251089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.251089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.701269 (E_RNA) where: Base-Base interactions energy: -228.176 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.140 local terms energy: -164.385322 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -27.243 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: 209 Temperature: 1.250000 Total energy: -392.072462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.072462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579391 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -103.942 Base-Backbone interact. energy: -0.624 local terms energy: -149.212579 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -25.662 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -354.757202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.757202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075510 (E_RNA) where: Base-Base interactions energy: -223.715 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.766 local terms energy: -130.594613 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -20.898 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -344.984389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.984389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.464092 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -81.982 Base-Backbone interact. energy: 0.043 local terms energy: -146.397202 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -26.254 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -560.847414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.010703 (E_RNA) where: Base-Base interactions energy: -374.462 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.895 local terms energy: -185.654205 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -45.570 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -576.855250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.855250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958504 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -156.041 Base-Backbone interact. energy: 0.141 local terms energy: -191.079048 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -53.439 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -475.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.139859 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.287 local terms energy: -161.902556 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -36.713 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -496.545943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.946972 (E_RNA) where: Base-Base interactions energy: -311.568 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.996 local terms energy: -184.383444 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -50.143 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -506.999921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.999921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.029150 (E_RNA) where: Base-Base interactions energy: -328.792 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.653 local terms energy: -177.584414 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -41.057 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -447.787113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.787113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.301719 (E_RNA) where: Base-Base interactions energy: -296.461 where: short stacking energy: -122.806 Base-Backbone interact. energy: -0.328 local terms energy: -151.512672 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -28.144 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -384.826675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.826675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191459 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.405 local terms energy: -140.216975 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -14.664 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -365.886999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.058567 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.697 local terms energy: -137.959605 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -24.278 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -359.660324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.945508 (E_RNA) where: Base-Base interactions energy: -227.547 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.565 local terms energy: -131.833463 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -19.190 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -350.244760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.244760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.874974 (E_RNA) where: Base-Base interactions energy: -215.159 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.258 local terms energy: -135.457565 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -11.634 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -554.799430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843427 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.085 local terms energy: -181.811403 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.182 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -563.487901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.929755 (E_RNA) where: Base-Base interactions energy: -381.190 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.273 local terms energy: -182.465803 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -46.142 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -506.957388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.228581 (E_RNA) where: Base-Base interactions energy: -326.910 where: short stacking energy: -132.302 Base-Backbone interact. energy: -1.274 local terms energy: -179.044499 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -38.083 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -500.008079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.008079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061203 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.112 local terms energy: -172.237286 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -43.440 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -505.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974148 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -133.041 Base-Backbone interact. energy: 1.700 local terms energy: -167.929429 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.212 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -464.268540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302123 (E_RNA) where: Base-Base interactions energy: -301.171 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.199 local terms energy: -162.932654 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -37.862 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -417.598354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.598354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.768237 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -113.835 Base-Backbone interact. energy: -1.060 local terms energy: -141.978764 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -25.019 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -389.228409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.419306 (E_RNA) where: Base-Base interactions energy: -253.549 where: short stacking energy: -119.970 Base-Backbone interact. energy: 3.077 local terms energy: -138.947679 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -35.230 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -363.457488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.457488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915273 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.185 local terms energy: -142.301673 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -20.640 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -364.731798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.731798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.078803 (E_RNA) where: Base-Base interactions energy: -230.097 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.811 local terms energy: -134.170520 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -20.000 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -569.367356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378815 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -165.298 Base-Backbone interact. energy: 0.746 local terms energy: -183.150075 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.906 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -552.913085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.913085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.010399 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.960 local terms energy: -179.928034 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.083 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -492.410536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.410536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.509693 (E_RNA) where: Base-Base interactions energy: -317.763 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.086 local terms energy: -174.660388 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -38.329 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -488.527899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.636868 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.161 local terms energy: -176.530669 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -37.680 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -501.026756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.026756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.278291 (E_RNA) where: Base-Base interactions energy: -342.207 where: short stacking energy: -133.002 Base-Backbone interact. energy: -2.233 local terms energy: -156.838287 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.065 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -462.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.519810 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.937 local terms energy: -170.652562 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -28.831 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -427.261909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.261909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.529766 (E_RNA) where: Base-Base interactions energy: -274.485 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.763 local terms energy: -152.281888 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -32.838 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -384.886043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.886043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.987485 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -89.397 Base-Backbone interact. energy: 3.146 local terms energy: -153.229981 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -27.520 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -360.106558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.356668 (E_RNA) where: Base-Base interactions energy: -220.728 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.551 local terms energy: -139.077518 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -26.826 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -378.777776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.897425 (E_RNA) where: Base-Base interactions energy: -260.783 where: short stacking energy: -97.185 Base-Backbone interact. energy: 2.389 local terms energy: -120.503581 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -22.184 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -577.492277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506849 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.247 local terms energy: -188.405564 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -48.651 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -563.667018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933791 (E_RNA) where: Base-Base interactions energy: -377.430 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.704 local terms energy: -185.799545 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -47.980 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: 213 Temperature: 1.000000 Total energy: -517.224678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421274 (E_RNA) where: Base-Base interactions energy: -325.614 where: short stacking energy: -144.635 Base-Backbone interact. energy: 1.207 local terms energy: -193.013417 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -50.852 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -498.810155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.810155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216272 (E_RNA) where: Base-Base interactions energy: -326.369 where: short stacking energy: -143.491 Base-Backbone interact. energy: -0.261 local terms energy: -172.586630 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -42.032 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -474.627417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.627417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.795944 (E_RNA) where: Base-Base interactions energy: -300.567 where: short stacking energy: -122.484 Base-Backbone interact. energy: 0.552 local terms energy: -174.781248 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -34.700 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -460.301303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.301303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336744 (E_RNA) where: Base-Base interactions energy: -286.837 where: short stacking energy: -115.349 Base-Backbone interact. energy: -1.109 local terms energy: -172.390862 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -35.972 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -437.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.988841 (E_RNA) where: Base-Base interactions energy: -268.945 where: short stacking energy: -110.501 Base-Backbone interact. energy: -2.472 local terms energy: -166.571725 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -33.585 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -376.102019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.102019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620163 (E_RNA) where: Base-Base interactions energy: -237.525 where: short stacking energy: -102.689 Base-Backbone interact. energy: -1.739 local terms energy: -137.355632 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -23.429 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -350.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.588821 (E_RNA) where: Base-Base interactions energy: -234.855 where: short stacking energy: -96.398 Base-Backbone interact. energy: -1.715 local terms energy: -114.019051 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -23.818 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: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -354.963971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.963971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.117618 (E_RNA) where: Base-Base interactions energy: -223.746 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.393 local terms energy: -130.978683 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -17.643 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -580.128562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.128562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277869 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.665 local terms energy: -195.378135 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -53.443 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -552.031086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.031086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342364 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.564 local terms energy: -174.711516 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -38.519 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -513.755862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.808153 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.061 local terms energy: -173.078561 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -41.758 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -490.509055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.509055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.778235 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.200 local terms energy: -178.098231 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -44.322 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -477.330506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.419587 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -136.226 Base-Backbone interact. energy: -1.557 local terms energy: -152.263326 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.885 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: 214 Temperature: 1.150000 Total energy: -457.071188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.071188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126000 (E_RNA) where: Base-Base interactions energy: -296.973 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.905 local terms energy: -159.247574 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -37.435 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -455.199480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.199480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.413539 (E_RNA) where: Base-Base interactions energy: -289.456 where: short stacking energy: -139.652 Base-Backbone interact. energy: 2.842 local terms energy: -168.798811 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -39.723 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -427.040532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.040532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152679 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -107.592 Base-Backbone interact. energy: -0.920 local terms energy: -158.555455 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -33.286 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -376.654443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.654443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.399293 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.680 local terms energy: -135.449449 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -24.963 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -337.690328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.690328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.499817 (E_RNA) where: Base-Base interactions energy: -208.663 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.458 local terms energy: -130.378982 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 1.809 (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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -579.050209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114047 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.747 local terms energy: -191.755862 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.385 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -556.352313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593344 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.569 local terms energy: -179.117185 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -44.765 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -515.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489773 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.998 local terms energy: -185.663001 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -39.969 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -491.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.952316 (E_RNA) where: Base-Base interactions energy: -312.169 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.352 local terms energy: -179.430864 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -39.575 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -468.150725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.400560 (E_RNA) where: Base-Base interactions energy: -311.610 where: short stacking energy: -130.743 Base-Backbone interact. energy: 1.569 local terms energy: -158.359611 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -34.919 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -434.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.106514 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.445 local terms energy: -163.073085 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -34.925 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -434.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.853530 (E_RNA) where: Base-Base interactions energy: -284.355 where: short stacking energy: -119.784 Base-Backbone interact. energy: -1.537 local terms energy: -148.961071 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -27.427 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -427.229795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.229795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.728496 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -115.787 Base-Backbone interact. energy: 0.196 local terms energy: -137.091729 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -26.425 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -378.210721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.210721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466697 (E_RNA) where: Base-Base interactions energy: -235.767 where: short stacking energy: -103.212 Base-Backbone interact. energy: 3.226 local terms energy: -145.925913 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -30.540 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -338.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.491725 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -87.213 Base-Backbone interact. energy: 0.979 local terms energy: -122.347604 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -16.366 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -591.319360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384059 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -159.068 Base-Backbone interact. energy: 0.387 local terms energy: -185.357889 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -46.544 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -548.467907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.467907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600859 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -149.767 Base-Backbone interact. energy: -1.127 local terms energy: -165.845745 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -41.633 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: 216 Temperature: 1.000000 Total energy: -492.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321329 (E_RNA) where: Base-Base interactions energy: -315.587 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.266 local terms energy: -176.468684 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -38.257 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -490.017236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.017236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074625 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.121 local terms energy: -175.826154 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -39.436 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -476.080220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.080220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172487 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -136.336 Base-Backbone interact. energy: 0.119 local terms energy: -176.884201 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -41.823 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -471.098402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506122 (E_RNA) where: Base-Base interactions energy: -307.962 where: short stacking energy: -130.781 Base-Backbone interact. energy: 0.335 local terms energy: -163.879175 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.126 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -453.143749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.143749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.277933 (E_RNA) where: Base-Base interactions energy: -285.962 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.082 local terms energy: -167.233159 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -31.987 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -419.073293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.073293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.451811 (E_RNA) where: Base-Base interactions energy: -280.623 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.937 local terms energy: -137.892195 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -35.832 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -353.754809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.754809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.883493 (E_RNA) where: Base-Base interactions energy: -216.243 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.891 local terms energy: -137.749775 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -359.461472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.926487 (E_RNA) where: Base-Base interactions energy: -228.906 where: short stacking energy: -95.634 Base-Backbone interact. energy: -2.116 local terms energy: -128.904312 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -29.406 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -589.986033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053035 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.912 local terms energy: -176.623080 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -50.946 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -527.366761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655719 (E_RNA) where: Base-Base interactions energy: -339.789 where: short stacking energy: -149.648 Base-Backbone interact. energy: 1.400 local terms energy: -189.266174 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.481 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -543.883962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237606 (E_RNA) where: Base-Base interactions energy: -354.331 where: short stacking energy: -147.022 Base-Backbone interact. energy: -1.353 local terms energy: -188.553679 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -46.891 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -493.192692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.192692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.442296 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.960 local terms energy: -168.464883 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -40.826 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -509.371876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.371876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493125 (E_RNA) where: Base-Base interactions energy: -332.568 where: short stacking energy: -137.990 Base-Backbone interact. energy: -0.820 local terms energy: -176.105074 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -41.541 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -426.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.547113 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.306 local terms energy: -149.704699 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -33.047 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -463.276502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.276502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.451804 (E_RNA) where: Base-Base interactions energy: -298.632 where: short stacking energy: -123.489 Base-Backbone interact. energy: -0.869 local terms energy: -163.951410 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -34.777 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -411.813246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.813246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.576414 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -103.668 Base-Backbone interact. energy: -1.687 local terms energy: -148.886003 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -357.842070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.842070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.045750 (E_RNA) where: Base-Base interactions energy: -211.820 where: short stacking energy: -82.502 Base-Backbone interact. energy: 0.251 local terms energy: -146.476420 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -16.540 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -348.464871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.464871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682078 (E_RNA) where: Base-Base interactions energy: -216.627 where: short stacking energy: -92.909 Base-Backbone interact. energy: -0.699 local terms energy: -131.356228 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -18.660 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -579.157245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287107 (E_RNA) where: Base-Base interactions energy: -382.432 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.374 local terms energy: -196.480610 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -57.104 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: 218 Temperature: 0.950000 Total energy: -532.269620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429065 (E_RNA) where: Base-Base interactions energy: -344.485 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.029 local terms energy: -187.915740 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -46.402 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -536.527530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.527530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.726500 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.094 local terms energy: -186.185304 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.614 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -487.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.323779 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.696 local terms energy: -171.758179 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -38.576 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -506.496226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.496226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.793893 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.449 local terms energy: -168.290834 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -42.906 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: 218 Temperature: 1.150000 Total energy: -427.387774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.387774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.476476 (E_RNA) where: Base-Base interactions energy: -272.089 where: short stacking energy: -114.009 Base-Backbone interact. energy: -1.968 local terms energy: -153.420289 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -30.535 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -444.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.126730 (E_RNA) where: Base-Base interactions energy: -291.581 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.813 local terms energy: -152.732545 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -31.552 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -450.169175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.169175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.179725 (E_RNA) where: Base-Base interactions energy: -297.852 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.059 local terms energy: -152.268417 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.751 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: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -368.067968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.067968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.101113 (E_RNA) where: Base-Base interactions energy: -226.380 where: short stacking energy: -90.803 Base-Backbone interact. energy: 0.047 local terms energy: -141.768575 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -23.268 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -357.431727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.011370 (E_RNA) where: Base-Base interactions energy: -223.967 where: short stacking energy: -99.094 Base-Backbone interact. energy: 1.283 local terms energy: -135.327631 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.557 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -579.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573499 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.878 local terms energy: -195.260066 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -58.700 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -519.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.849173 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -133.012 Base-Backbone interact. energy: -0.493 local terms energy: -188.078256 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -46.356 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -553.054730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409796 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -145.714 Base-Backbone interact. energy: 3.818 local terms energy: -188.387138 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -47.601 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -489.846115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.846115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.979750 (E_RNA) where: Base-Base interactions energy: -325.833 where: short stacking energy: -135.145 Base-Backbone interact. energy: -0.459 local terms energy: -163.688133 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -37.244 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -467.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558561 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -125.711 Base-Backbone interact. energy: 0.249 local terms energy: -150.708903 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -30.141 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -462.719759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.719759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.863478 (E_RNA) where: Base-Base interactions energy: -304.087 where: short stacking energy: -126.500 Base-Backbone interact. energy: 0.986 local terms energy: -159.761943 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -29.235 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -430.096097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.161319 (E_RNA) where: Base-Base interactions energy: -283.484 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.312 local terms energy: -146.365284 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -31.125 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -422.055564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.055564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.149647 (E_RNA) where: Base-Base interactions energy: -274.988 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.558 local terms energy: -146.603157 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -34.641 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -375.175269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.175269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.455452 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -94.921 Base-Backbone interact. energy: 0.070 local terms energy: -134.891408 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -26.958 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -352.147034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.147034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425598 (E_RNA) where: Base-Base interactions energy: -227.253 where: short stacking energy: -93.156 Base-Backbone interact. energy: -1.032 local terms energy: -124.141133 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -21.422 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -577.739118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973086 (E_RNA) where: Base-Base interactions energy: -382.139 where: short stacking energy: -157.849 Base-Backbone interact. energy: 0.936 local terms energy: -196.769578 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.893 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -503.529299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.529299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692094 (E_RNA) where: Base-Base interactions energy: -332.343 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.688 local terms energy: -170.661341 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -37.416 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -538.023906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.023906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238234 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -151.215 Base-Backbone interact. energy: 0.107 local terms energy: -179.820614 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.124 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -489.967960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.967960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.153404 (E_RNA) where: Base-Base interactions energy: -324.317 where: short stacking energy: -132.694 Base-Backbone interact. energy: -1.285 local terms energy: -164.551508 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -41.026 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: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -461.971373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.971373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278891 (E_RNA) where: Base-Base interactions energy: -291.048 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.212 local terms energy: -171.019546 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -36.204 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: 220 Temperature: 1.150000 Total energy: -454.241488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.241488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.250181 (E_RNA) where: Base-Base interactions energy: -300.934 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.472 local terms energy: -152.844311 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -449.526898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.894912 (E_RNA) where: Base-Base interactions energy: -286.668 where: short stacking energy: -115.716 Base-Backbone interact. energy: -0.200 local terms energy: -163.027254 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -41.142 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -372.583340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.583340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783343 (E_RNA) where: Base-Base interactions energy: -228.362 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.822 local terms energy: -143.599832 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -20.110 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -375.637989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.637989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.639784 (E_RNA) where: Base-Base interactions energy: -230.517 where: short stacking energy: -94.606 Base-Backbone interact. energy: -1.282 local terms energy: -143.840798 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -23.625 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -369.712392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.035023 (E_RNA) where: Base-Base interactions energy: -235.404 where: short stacking energy: -106.191 Base-Backbone interact. energy: -1.160 local terms energy: -133.471372 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -23.437 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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -567.341684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636965 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -162.821 Base-Backbone interact. energy: 2.364 local terms energy: -191.894792 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -45.497 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -552.920846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963029 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.232 local terms energy: -182.902012 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -53.972 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -505.796957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.796957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.343279 (E_RNA) where: Base-Base interactions energy: -323.631 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.074 local terms energy: -182.638704 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -53.670 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -490.750298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.957536 (E_RNA) where: Base-Base interactions energy: -335.504 where: short stacking energy: -137.775 Base-Backbone interact. energy: 0.759 local terms energy: -156.213092 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -37.706 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -494.497455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.497455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.622440 (E_RNA) where: Base-Base interactions energy: -334.777 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.452 local terms energy: -159.393222 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -39.106 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: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -440.358854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.358854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.135630 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -116.165 Base-Backbone interact. energy: 0.572 local terms energy: -166.726082 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -41.991 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -449.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.252716 (E_RNA) where: Base-Base interactions energy: -291.339 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.611 local terms energy: -158.303058 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -37.965 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: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -392.985507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.985507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.130111 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -106.429 Base-Backbone interact. energy: -0.528 local terms energy: -146.489906 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -29.409 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -376.684578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936311 (E_RNA) where: Base-Base interactions energy: -228.989 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.127 local terms energy: -147.820287 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -23.516 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -362.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.055170 (E_RNA) where: Base-Base interactions energy: -231.975 where: short stacking energy: -91.166 Base-Backbone interact. energy: 0.197 local terms energy: -131.277172 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -22.862 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -566.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955012 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -145.092 Base-Backbone interact. energy: 0.339 local terms energy: -192.814709 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -53.627 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -557.931418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041251 (E_RNA) where: Base-Base interactions energy: -367.309 where: short stacking energy: -143.743 Base-Backbone interact. energy: -1.389 local terms energy: -189.343536 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.144 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -509.991495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.991495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376095 (E_RNA) where: Base-Base interactions energy: -317.887 where: short stacking energy: -141.993 Base-Backbone interact. energy: 0.230 local terms energy: -192.718855 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.728 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -479.279094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.279094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464631 (E_RNA) where: Base-Base interactions energy: -300.267 where: short stacking energy: -127.885 Base-Backbone interact. energy: 1.799 local terms energy: -180.996914 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -42.290 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -470.254247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.254247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.789473 (E_RNA) where: Base-Base interactions energy: -313.664 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.287 local terms energy: -156.839073 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -31.601 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -462.867360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.118771 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.689 local terms energy: -156.630904 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.950 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -447.814064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.814064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.020754 (E_RNA) where: Base-Base interactions energy: -292.888 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.127 local terms energy: -155.005573 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.246 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: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -374.741618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.741618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.761286 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -94.121 Base-Backbone interact. energy: 1.196 local terms energy: -120.759478 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -13.668 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -383.585017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.916676 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.544 local terms energy: -131.837621 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -25.238 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -346.288192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.288192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.819904 (E_RNA) where: Base-Base interactions energy: -219.349 where: short stacking energy: -94.973 Base-Backbone interact. energy: 1.525 local terms energy: -128.996199 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.926 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -565.964180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027953 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -146.658 Base-Backbone interact. energy: -2.137 local terms energy: -198.997190 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -52.492 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -582.960926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068818 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -165.446 Base-Backbone interact. energy: 0.417 local terms energy: -186.774489 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -54.025 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -476.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.047081 (E_RNA) where: Base-Base interactions energy: -301.513 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.402 local terms energy: -174.131855 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -37.982 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -475.813840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053964 (E_RNA) where: Base-Base interactions energy: -297.109 where: short stacking energy: -123.280 Base-Backbone interact. energy: -1.123 local terms energy: -177.821703 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -39.027 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: 223 Temperature: 1.100000 Total energy: -469.463024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.463024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545957 (E_RNA) where: Base-Base interactions energy: -299.301 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.370 local terms energy: -169.874703 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -39.516 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -456.006337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.006337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.114317 (E_RNA) where: Base-Base interactions energy: -300.755 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.494 local terms energy: -154.865356 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.889 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: 223 Temperature: 1.200000 Total energy: -445.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.432149 (E_RNA) where: Base-Base interactions energy: -289.155 where: short stacking energy: -110.487 Base-Backbone interact. energy: 0.303 local terms energy: -156.579572 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -24.573 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: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -391.381689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.505075 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.611 local terms energy: -143.484002 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -24.544 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -397.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.879686 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.202 local terms energy: -141.605534 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -24.708 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -333.923058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.923058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245172 (E_RNA) where: Base-Base interactions energy: -212.809 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.599 local terms energy: -120.838020 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -15.516 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -581.499013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.570295 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.181 local terms energy: -189.850515 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -53.287 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -568.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543286 (E_RNA) where: Base-Base interactions energy: -381.626 where: short stacking energy: -159.774 Base-Backbone interact. energy: -1.222 local terms energy: -185.695536 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -47.273 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -495.226521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857471 (E_RNA) where: Base-Base interactions energy: -315.172 where: short stacking energy: -128.171 Base-Backbone interact. energy: -2.738 local terms energy: -177.947115 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -36.304 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -488.740231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358475 (E_RNA) where: Base-Base interactions energy: -311.000 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.127 local terms energy: -178.231444 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -45.426 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -475.216685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.216685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.392701 (E_RNA) where: Base-Base interactions energy: -309.150 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.470 local terms energy: -165.772870 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -38.564 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: 224 Temperature: 1.150000 Total energy: -460.758217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.758217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.970580 (E_RNA) where: Base-Base interactions energy: -291.764 where: short stacking energy: -126.752 Base-Backbone interact. energy: -1.490 local terms energy: -167.715933 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -34.336 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -384.075165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.297648 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -96.688 Base-Backbone interact. energy: -1.409 local terms energy: -137.116853 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.450 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -432.766379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.766379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.973033 (E_RNA) where: Base-Base interactions energy: -290.250 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.809 local terms energy: -141.914118 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -30.017 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: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -395.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.561111 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -100.991 Base-Backbone interact. energy: -1.984 local terms energy: -144.019641 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -23.069 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -334.374521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.675815 (E_RNA) where: Base-Base interactions energy: -203.957 where: short stacking energy: -77.966 Base-Backbone interact. energy: 2.782 local terms energy: -133.500883 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -18.280 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -581.981166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.178818 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.311 local terms energy: -195.044552 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -55.171 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -555.159553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.159553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297687 (E_RNA) where: Base-Base interactions energy: -355.545 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.159 local terms energy: -199.594189 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -52.795 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -496.428436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.428436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.500464 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.162 local terms energy: -174.724681 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -38.344 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -472.948177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.948177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957830 (E_RNA) where: Base-Base interactions energy: -308.287 where: short stacking energy: -127.137 Base-Backbone interact. energy: -2.049 local terms energy: -162.621705 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.010 (S_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: 225 Temperature: 1.100000 Total energy: -471.736192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.736192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.204329 (E_RNA) where: Base-Base interactions energy: -304.631 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.067 local terms energy: -167.505930 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -41.049 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -427.852102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.852102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.903761 (E_RNA) where: Base-Base interactions energy: -287.476 where: short stacking energy: -113.327 Base-Backbone interact. energy: 0.961 local terms energy: -141.388474 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -29.673 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -426.322327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.322327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.443934 (E_RNA) where: Base-Base interactions energy: -277.977 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.400 local terms energy: -148.866646 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -29.832 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -425.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.733243 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -109.229 Base-Backbone interact. energy: -2.408 local terms energy: -149.643230 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -27.452 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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -358.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.268427 (E_RNA) where: Base-Base interactions energy: -224.857 where: short stacking energy: -95.953 Base-Backbone interact. energy: -0.121 local terms energy: -133.290748 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -19.269 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -364.013815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739983 (E_RNA) where: Base-Base interactions energy: -227.827 where: short stacking energy: -98.395 Base-Backbone interact. energy: 0.531 local terms energy: -137.444014 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -574.932934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.932934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443843 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.715 local terms energy: -188.972803 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -48.537 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -556.540918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596972 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.436 local terms energy: -192.135072 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -42.551 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -495.644516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.644516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.729887 (E_RNA) where: Base-Base interactions energy: -308.604 where: short stacking energy: -133.041 Base-Backbone interact. energy: -1.281 local terms energy: -185.845342 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -42.229 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: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -477.565422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.565422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713878 (E_RNA) where: Base-Base interactions energy: -306.906 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.298 local terms energy: -170.510628 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -42.455 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -455.613557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.613557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.948077 (E_RNA) where: Base-Base interactions energy: -293.173 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.872 local terms energy: -161.902936 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -32.510 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -443.209967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.209967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381875 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.282 local terms energy: -172.131700 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -34.994 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -428.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.803863 (E_RNA) where: Base-Base interactions energy: -269.985 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.368 local terms energy: -158.451460 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -33.493 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -373.800007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.800007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.562168 (E_RNA) where: Base-Base interactions energy: -230.323 where: short stacking energy: -93.413 Base-Backbone interact. energy: -0.921 local terms energy: -143.317888 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -13.006 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -372.672038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907415 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.383 local terms energy: -147.601863 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -23.871 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: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -343.122451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.357204 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.793 local terms energy: -124.772956 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -13.879 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -579.303554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357243 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.248 local terms energy: -189.932226 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -48.073 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -542.942505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083858 (E_RNA) where: Base-Base interactions energy: -354.777 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.197 local terms energy: -188.110024 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.456 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -498.994192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994192 (E_RNA) where: Base-Base interactions energy: -315.160 where: short stacking energy: -134.041 Base-Backbone interact. energy: 0.464 local terms energy: -184.298015 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -484.872088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.872088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.108878 (E_RNA) where: Base-Base interactions energy: -307.825 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.200 local terms energy: -177.083765 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -40.879 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: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -447.706492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.883797 (E_RNA) where: Base-Base interactions energy: -286.696 where: short stacking energy: -111.807 Base-Backbone interact. energy: 0.572 local terms energy: -161.759944 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.279 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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -468.475714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.475714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.728162 (E_RNA) where: Base-Base interactions energy: -289.774 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.365 local terms energy: -178.589859 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -41.948 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -435.757546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.068070 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.318 local terms energy: -157.041341 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -35.679 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -376.557473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.557473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.668061 (E_RNA) where: Base-Base interactions energy: -236.243 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.595 local terms energy: -139.830063 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -18.553 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -367.898856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.898856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250149 (E_RNA) where: Base-Base interactions energy: -229.223 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.774 local terms energy: -138.253318 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -23.536 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: 227 Temperature: 1.350000 Total energy: -359.627615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.627615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.915816 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -94.778 Base-Backbone interact. energy: -0.806 local terms energy: -128.122320 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -14.141 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -590.148151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405429 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -151.059 Base-Backbone interact. energy: -1.038 local terms energy: -194.899085 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.733 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -563.772288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.772288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135672 (E_RNA) where: Base-Base interactions energy: -373.347 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.885 local terms energy: -189.903562 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.897 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: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -495.328565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.328565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.523393 (E_RNA) where: Base-Base interactions energy: -316.345 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.169 local terms energy: -179.008878 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -43.315 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -492.370739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.370739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661866 (E_RNA) where: Base-Base interactions energy: -315.306 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.380 local terms energy: -176.976168 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -36.229 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -465.028635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.028635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549123 (E_RNA) where: Base-Base interactions energy: -292.227 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.488 local terms energy: -172.833891 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -41.843 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -452.419720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.419720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.783249 (E_RNA) where: Base-Base interactions energy: -289.304 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.582 local terms energy: -162.896618 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -33.407 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -406.034712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.207777 (E_RNA) where: Base-Base interactions energy: -259.224 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.888 local terms energy: -146.095839 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -25.705 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -366.400856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.400856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.813033 (E_RNA) where: Base-Base interactions energy: -230.063 where: short stacking energy: -102.258 Base-Backbone interact. energy: 1.280 local terms energy: -138.030474 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -27.438 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -385.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901670 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.424 local terms energy: -148.366273 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -32.087 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -369.167283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.355494 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.491 local terms energy: -127.088134 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -15.814 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: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.998708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075513 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.443 local terms energy: -190.975949 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -49.392 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -560.801641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610331 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -149.113 Base-Backbone interact. energy: -1.184 local terms energy: -195.599289 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -46.116 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -502.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722356 (E_RNA) where: Base-Base interactions energy: -323.147 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.696 local terms energy: -179.879499 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -48.275 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: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -490.224350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275660 (E_RNA) where: Base-Base interactions energy: -319.837 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.600 local terms energy: -169.839270 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -27.551 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: 229 Temperature: 1.100000 Total energy: -481.815265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.815265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919135 (E_RNA) where: Base-Base interactions energy: -307.949 where: short stacking energy: -117.880 Base-Backbone interact. energy: -1.140 local terms energy: -172.830485 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.835 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -454.599503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.949037 (E_RNA) where: Base-Base interactions energy: -304.128 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.351 local terms energy: -150.469091 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.357 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -409.975860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.975860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.109594 (E_RNA) where: Base-Base interactions energy: -264.082 where: short stacking energy: -106.155 Base-Backbone interact. energy: 0.264 local terms energy: -146.291485 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -31.441 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -382.475248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.475248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883773 (E_RNA) where: Base-Base interactions energy: -226.860 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.666 local terms energy: -155.358127 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -27.302 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -403.252519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.252519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.357202 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -104.888 Base-Backbone interact. energy: 1.425 local terms energy: -136.398960 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -23.533 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -374.709410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.709410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.859262 (E_RNA) where: Base-Base interactions energy: -242.587 where: short stacking energy: -95.275 Base-Backbone interact. energy: 0.554 local terms energy: -132.826313 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -24.464 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -583.887266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007064 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -156.220 Base-Backbone interact. energy: -1.751 local terms energy: -197.431818 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -47.986 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -580.252787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826138 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.184 local terms energy: -201.095851 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -50.989 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -493.398469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.398469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.549936 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.234 local terms energy: -165.056946 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -38.661 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -476.121597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493521 (E_RNA) where: Base-Base interactions energy: -313.572 where: short stacking energy: -129.250 Base-Backbone interact. energy: 1.504 local terms energy: -164.425346 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -43.039 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -472.395800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.661107 (E_RNA) where: Base-Base interactions energy: -309.815 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.133 local terms energy: -162.712884 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -43.462 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -445.228666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.228666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.418857 (E_RNA) where: Base-Base interactions energy: -303.461 where: short stacking energy: -123.119 Base-Backbone interact. energy: -1.271 local terms energy: -140.686706 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -35.075 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: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -422.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.195749 (E_RNA) where: Base-Base interactions energy: -272.919 where: short stacking energy: -117.496 Base-Backbone interact. energy: 1.478 local terms energy: -151.754823 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -29.977 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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -401.771190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.771190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.134100 (E_RNA) where: Base-Base interactions energy: -251.575 where: short stacking energy: -103.807 Base-Backbone interact. energy: -1.015 local terms energy: -149.543767 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -28.554 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -362.831097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.831097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.079992 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -92.604 Base-Backbone interact. energy: 1.011 local terms energy: -138.188424 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -14.785 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -366.929072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.476750 (E_RNA) where: Base-Base interactions energy: -231.385 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.465 local terms energy: -135.627036 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -20.414 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -575.783518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.844870 (E_RNA) where: Base-Base interactions energy: -383.164 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.900 local terms energy: -191.780171 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -48.283 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: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -518.821499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.821499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040928 (E_RNA) where: Base-Base interactions energy: -332.514 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.146 local terms energy: -186.380479 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -47.017 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -565.990936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153961 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.177 local terms energy: -189.359513 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -39.543 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -462.724815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.724815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.893580 (E_RNA) where: Base-Base interactions energy: -281.371 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.245 local terms energy: -181.277597 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -31.494 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -482.925139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355379 (E_RNA) where: Base-Base interactions energy: -314.972 where: short stacking energy: -132.094 Base-Backbone interact. energy: 0.299 local terms energy: -168.682445 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -35.009 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -451.575970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.575970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.720959 (E_RNA) where: Base-Base interactions energy: -303.697 where: short stacking energy: -122.664 Base-Backbone interact. energy: -2.544 local terms energy: -145.480084 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -33.039 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -412.587915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.587915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.611598 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -96.020 Base-Backbone interact. energy: 0.750 local terms energy: -143.194914 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -25.768 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: 231 Temperature: 1.250000 Total energy: -381.752582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.082254 (E_RNA) where: Base-Base interactions energy: -231.736 where: short stacking energy: -93.585 Base-Backbone interact. energy: 0.041 local terms energy: -150.386784 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -19.008 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: 231 Temperature: 1.300000 Total energy: -375.431484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.431484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.342231 (E_RNA) where: Base-Base interactions energy: -229.150 where: short stacking energy: -98.421 Base-Backbone interact. energy: 0.036 local terms energy: -147.227814 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -370.060126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.430694 (E_RNA) where: Base-Base interactions energy: -243.241 where: short stacking energy: -90.787 Base-Backbone interact. energy: -1.014 local terms energy: -126.175696 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -13.615 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -572.799467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003164 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.824 local terms energy: -194.583735 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -47.954 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: 232 Temperature: 0.950000 Total energy: -526.431330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.431330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603288 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.171 local terms energy: -183.008455 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.924 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -553.267596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566115 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.103 local terms energy: -188.160377 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -46.554 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -450.580521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.580521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772448 (E_RNA) where: Base-Base interactions energy: -283.333 where: short stacking energy: -107.764 Base-Backbone interact. energy: 0.728 local terms energy: -168.168139 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -32.593 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: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -486.388305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540913 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -134.162 Base-Backbone interact. energy: -1.540 local terms energy: -164.766956 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -34.075 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -464.466519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.466519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.670576 (E_RNA) where: Base-Base interactions energy: -301.343 where: short stacking energy: -113.288 Base-Backbone interact. energy: -1.911 local terms energy: -161.417347 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.099 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -398.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.962637 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.848 local terms energy: -147.220479 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -25.241 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -379.830600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.234657 (E_RNA) where: Base-Base interactions energy: -247.021 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.132 local terms energy: -133.081926 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -28.141 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -377.715280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.715280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.375328 (E_RNA) where: Base-Base interactions energy: -241.995 where: short stacking energy: -97.931 Base-Backbone interact. energy: -0.396 local terms energy: -135.984696 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -28.740 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -339.544151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.544151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031931 (E_RNA) where: Base-Base interactions energy: -209.284 where: short stacking energy: -91.999 Base-Backbone interact. energy: 0.688 local terms energy: -131.435809 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -20.760 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -575.883649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455369 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.474 local terms energy: -187.660028 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.259 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: 233 Temperature: 0.950000 Total energy: -570.260197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462222 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.109 local terms energy: -181.223820 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.375 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -507.307206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.575188 (E_RNA) where: Base-Base interactions energy: -325.585 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.972 local terms energy: -181.017894 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -43.603 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -490.242063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.384167 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.014 local terms energy: -166.824979 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.537 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -415.215976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.215976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.306321 (E_RNA) where: Base-Base interactions energy: -270.989 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.694 local terms energy: -143.623557 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -27.159 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -450.255069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.255069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.495215 (E_RNA) where: Base-Base interactions energy: -316.378 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.191 local terms energy: -133.925939 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -34.347 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -382.612392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.612392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.649066 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -93.540 Base-Backbone interact. energy: -0.830 local terms energy: -140.710358 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -20.760 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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -380.222759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.222759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.222759 (E_RNA) where: Base-Base interactions energy: -248.262 where: short stacking energy: -92.206 Base-Backbone interact. energy: 0.780 local terms energy: -132.741427 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -366.224411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.224411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388673 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -96.722 Base-Backbone interact. energy: -1.441 local terms energy: -134.445602 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -24.338 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -376.257234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.257234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474508 (E_RNA) where: Base-Base interactions energy: -236.292 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.434 local terms energy: -139.749382 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -21.309 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -578.962598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.004710 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.336 local terms energy: -193.622481 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -55.929 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -571.018449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128120 (E_RNA) where: Base-Base interactions energy: -383.101 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.655 local terms energy: -187.371792 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -53.636 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -497.756112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.756112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884443 (E_RNA) where: Base-Base interactions energy: -330.387 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.392 local terms energy: -167.104567 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -42.519 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -485.994994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.044112 (E_RNA) where: Base-Base interactions energy: -315.037 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.298 local terms energy: -170.709071 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -34.054 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -459.960930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.960930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.064835 (E_RNA) where: Base-Base interactions energy: -296.234 where: short stacking energy: -127.973 Base-Backbone interact. energy: -0.575 local terms energy: -163.255472 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -33.714 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -418.413271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.413271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.634667 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -117.670 Base-Backbone interact. energy: -1.903 local terms energy: -158.328841 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -32.936 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -408.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.839339 (E_RNA) where: Base-Base interactions energy: -255.586 where: short stacking energy: -101.160 Base-Backbone interact. energy: 1.186 local terms energy: -154.439695 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. 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: -374.578671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655237 (E_RNA) where: Base-Base interactions energy: -232.715 where: short stacking energy: -100.193 Base-Backbone interact. energy: -1.102 local terms energy: -140.838148 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -28.948 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -377.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.165081 (E_RNA) where: Base-Base interactions energy: -239.584 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.382 local terms energy: -137.199572 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -28.782 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: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -359.536321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.536321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.770414 (E_RNA) where: Base-Base interactions energy: -218.061 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.629 local terms energy: -141.080355 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -27.864 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -575.769656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.205242 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -157.710 Base-Backbone interact. energy: 2.456 local terms energy: -196.448516 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -53.795 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: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -587.017870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112817 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.611 local terms energy: -195.102276 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -55.347 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: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -497.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.109802 (E_RNA) where: Base-Base interactions energy: -322.827 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.384 local terms energy: -174.898799 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -42.247 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -477.311343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383618 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.376 local terms energy: -158.686696 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -37.293 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -446.319805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.319805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.545085 (E_RNA) where: Base-Base interactions energy: -276.831 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.618 local terms energy: -169.096062 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -27.780 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -437.446484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.446484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.452643 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -116.380 Base-Backbone interact. energy: 2.495 local terms energy: -145.840079 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -27.781 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -379.624564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.624564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.837094 (E_RNA) where: Base-Base interactions energy: -230.446 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.132 local terms energy: -149.259091 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -18.774 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -395.778566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.778566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.128155 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -104.662 Base-Backbone interact. energy: 3.171 local terms energy: -151.984893 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -30.046 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -359.561899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.561899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.278702 (E_RNA) where: Base-Base interactions energy: -222.680 where: short stacking energy: -91.067 Base-Backbone interact. energy: 1.218 local terms energy: -138.816958 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -22.159 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -352.407574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.407574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.437232 (E_RNA) where: Base-Base interactions energy: -214.577 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.352 local terms energy: -137.509107 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.030 (S_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: 236 Temperature: 0.900000 Total energy: -602.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340269 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -161.869 Base-Backbone interact. energy: -2.236 local terms energy: -198.031253 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -58.048 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -581.055283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122776 (E_RNA) where: Base-Base interactions energy: -384.866 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.009 local terms energy: -196.247244 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -50.742 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -516.986783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.986783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085686 (E_RNA) where: Base-Base interactions energy: -349.866 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.025 local terms energy: -167.194027 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -43.582 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -476.513012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.513012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700015 (E_RNA) where: Base-Base interactions energy: -301.809 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.188 local terms energy: -174.703309 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -39.103 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -457.165078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.165078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.368121 (E_RNA) where: Base-Base interactions energy: -296.110 where: short stacking energy: -132.016 Base-Backbone interact. energy: 0.006 local terms energy: -161.264526 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -27.398 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -420.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.192427 (E_RNA) where: Base-Base interactions energy: -273.129 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.290 local terms energy: -146.774244 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -30.068 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -388.063136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.063136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364213 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.391 local terms energy: -139.221094 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -18.697 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -366.792356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.792356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.182794 (E_RNA) where: Base-Base interactions energy: -226.463 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.302 local terms energy: -140.418072 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -24.913 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: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -388.376807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666661 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.269 local terms energy: -128.581882 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -30.370 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -362.626515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.743399 (E_RNA) where: Base-Base interactions energy: -229.695 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.973 local terms energy: -132.075489 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -19.727 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.067846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152027 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -173.989 Base-Backbone interact. energy: -1.223 local terms energy: -195.170892 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -59.663 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: 237 Temperature: 0.950000 Total energy: -568.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604853 (E_RNA) where: Base-Base interactions energy: -377.832 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.848 local terms energy: -189.924903 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -45.580 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -531.739022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.739022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192203 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.772 local terms energy: -186.827956 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -53.604 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -475.534913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.534913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.934368 (E_RNA) where: Base-Base interactions energy: -311.692 where: short stacking energy: -143.280 Base-Backbone interact. energy: -1.255 local terms energy: -162.987566 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -36.574 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -453.887640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.501555 (E_RNA) where: Base-Base interactions energy: -280.377 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.212 local terms energy: -173.912668 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -35.923 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -438.711073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.711073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.827608 (E_RNA) where: Base-Base interactions energy: -281.937 where: short stacking energy: -114.239 Base-Backbone interact. energy: 0.925 local terms energy: -157.815586 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -30.410 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -393.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.091664 (E_RNA) where: Base-Base interactions energy: -239.914 where: short stacking energy: -105.268 Base-Backbone interact. energy: -1.159 local terms energy: -153.018713 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -25.676 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -375.510631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.844128 (E_RNA) where: Base-Base interactions energy: -231.634 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.067 local terms energy: -144.142908 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -25.128 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -361.065687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.065687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475282 (E_RNA) where: Base-Base interactions energy: -213.209 where: short stacking energy: -87.708 Base-Backbone interact. energy: 1.233 local terms energy: -149.499681 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -26.521 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -358.792937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.792937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411544 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -101.569 Base-Backbone interact. energy: 0.581 local terms energy: -120.650027 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -19.877 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -581.815651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201037 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.652 local terms energy: -196.429175 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -56.115 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -563.580432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663411 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.217 local terms energy: -190.764136 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -46.350 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -499.537475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.537475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.673636 (E_RNA) where: Base-Base interactions energy: -326.811 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.668 local terms energy: -172.194882 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -36.034 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -496.243504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373411 (E_RNA) where: Base-Base interactions energy: -326.618 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.159 local terms energy: -169.596749 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.478 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -456.838443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.838443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.270125 (E_RNA) where: Base-Base interactions energy: -284.184 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.274 local terms energy: -172.811936 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -34.534 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -462.505516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.505516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679121 (E_RNA) where: Base-Base interactions energy: -297.600 where: short stacking energy: -135.629 Base-Backbone interact. energy: -1.633 local terms energy: -163.446018 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.429 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -383.048614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103265 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.821 local terms energy: -140.814489 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -24.816 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -382.438056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.438056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.636234 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -98.772 Base-Backbone interact. energy: 0.883 local terms energy: -141.818961 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -24.575 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -376.421954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.498631 (E_RNA) where: Base-Base interactions energy: -243.625 where: short stacking energy: -100.382 Base-Backbone interact. energy: 0.309 local terms energy: -133.181917 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -29.788 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -351.140355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.140355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.909186 (E_RNA) where: Base-Base interactions energy: -227.467 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.052 local terms energy: -124.390536 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -22.820 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -591.687023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924497 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.747 local terms energy: -208.357049 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -55.394 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -559.723596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.057925 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.942 local terms energy: -193.208264 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -49.070 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -503.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724019 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -134.978 Base-Backbone interact. energy: 0.891 local terms energy: -159.236156 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -36.881 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: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -485.246964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.455866 (E_RNA) where: Base-Base interactions energy: -304.223 where: short stacking energy: -135.870 Base-Backbone interact. energy: -1.630 local terms energy: -179.602952 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -37.662 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -478.538247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.538247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613011 (E_RNA) where: Base-Base interactions energy: -317.946 where: short stacking energy: -137.423 Base-Backbone interact. energy: -0.111 local terms energy: -160.555839 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -34.634 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -467.429941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.612942 (E_RNA) where: Base-Base interactions energy: -304.189 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.291 local terms energy: -163.133520 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -41.374 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: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -386.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826572 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.825 local terms energy: -134.325526 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -18.841 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -408.612817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.612817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.950488 (E_RNA) where: Base-Base interactions energy: -264.707 where: short stacking energy: -103.721 Base-Backbone interact. energy: -1.279 local terms energy: -142.965168 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -28.557 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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -368.101747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.101747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.214469 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -93.922 Base-Backbone interact. energy: -0.183 local terms energy: -141.518224 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -19.226 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -344.798178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.798178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.166216 (E_RNA) where: Base-Base interactions energy: -213.763 where: short stacking energy: -91.304 Base-Backbone interact. energy: -1.943 local terms energy: -129.460478 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -15.284 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -597.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124187 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -161.728 Base-Backbone interact. energy: 0.037 local terms energy: -198.382547 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -58.490 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -561.031892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110156 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -149.549 Base-Backbone interact. energy: 0.310 local terms energy: -185.096733 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -45.783 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -513.176115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.176115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.804698 (E_RNA) where: Base-Base interactions energy: -337.969 where: short stacking energy: -144.281 Base-Backbone interact. energy: -1.756 local terms energy: -174.079437 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -42.242 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -484.133413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.133413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.172449 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.011 local terms energy: -165.036772 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -38.270 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -493.583745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.157878 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -139.913 Base-Backbone interact. energy: -0.232 local terms energy: -174.055644 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -42.520 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -477.018674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416193 (E_RNA) where: Base-Base interactions energy: -309.769 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.419 local terms energy: -167.228216 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -33.413 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -382.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.304634 (E_RNA) where: Base-Base interactions energy: -237.174 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.355 local terms energy: -144.775838 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -26.326 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -372.940212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.940212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.130845 (E_RNA) where: Base-Base interactions energy: -248.295 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.405 local terms energy: -124.430580 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -17.024 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -364.590282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.590282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.876634 (E_RNA) where: Base-Base interactions energy: -236.118 where: short stacking energy: -88.703 Base-Backbone interact. energy: 1.472 local terms energy: -130.230687 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -24.623 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -349.224953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.224953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.606991 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.209 local terms energy: -121.952314 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -22.753 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -598.484364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693869 (E_RNA) where: Base-Base interactions energy: -406.553 where: short stacking energy: -162.338 Base-Backbone interact. energy: -1.120 local terms energy: -191.020010 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -52.012 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -560.114644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288938 (E_RNA) where: Base-Base interactions energy: -365.726 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.127 local terms energy: -194.436129 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -49.993 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -502.444735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.444735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828502 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -132.234 Base-Backbone interact. energy: 0.630 local terms energy: -173.682959 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -30.903 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -490.829703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193938 (E_RNA) where: Base-Base interactions energy: -318.691 where: short stacking energy: -131.892 Base-Backbone interact. energy: -0.203 local terms energy: -172.300862 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -40.456 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -492.384092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.470357 (E_RNA) where: Base-Base interactions energy: -328.393 where: short stacking energy: -160.224 Base-Backbone interact. energy: 2.708 local terms energy: -166.785719 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.481 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -482.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.454790 (E_RNA) where: Base-Base interactions energy: -318.175 where: short stacking energy: -142.461 Base-Backbone interact. energy: 0.888 local terms energy: -165.167386 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -41.946 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -394.721573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.721573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821458 (E_RNA) where: Base-Base interactions energy: -250.546 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.500 local terms energy: -143.775749 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -22.336 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -367.105304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.105304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.256821 (E_RNA) where: Base-Base interactions energy: -232.553 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.395 local terms energy: -134.308743 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -17.365 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -354.220600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.220600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.334255 (E_RNA) where: Base-Base interactions energy: -222.055 where: short stacking energy: -87.361 Base-Backbone interact. energy: -1.275 local terms energy: -131.004130 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -24.171 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -344.529354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.529354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.652758 (E_RNA) where: Base-Base interactions energy: -225.428 where: short stacking energy: -81.521 Base-Backbone interact. energy: -1.240 local terms energy: -117.984285 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -2.377 tors. eta vs tors. theta energy: -16.537 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -591.756957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907959 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.762 local terms energy: -198.117284 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -54.348 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -563.357163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.357163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361947 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -151.079 Base-Backbone interact. energy: 0.299 local terms energy: -185.010421 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -47.712 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -481.880145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.880145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.069760 (E_RNA) where: Base-Base interactions energy: -309.430 where: short stacking energy: -133.658 Base-Backbone interact. energy: -1.497 local terms energy: -171.142740 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -42.194 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -491.737713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.737713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988064 (E_RNA) where: Base-Base interactions energy: -311.348 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.524 local terms energy: -180.116390 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -34.982 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -476.613095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.679796 (E_RNA) where: Base-Base interactions energy: -318.561 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.339 local terms energy: -157.779922 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -35.014 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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -460.731888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.731888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.773973 (E_RNA) where: Base-Base interactions energy: -307.818 where: short stacking energy: -131.094 Base-Backbone interact. energy: 1.316 local terms energy: -154.272504 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -32.651 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -435.140781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.140781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.255932 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.668 local terms energy: -153.441635 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -36.535 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -378.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.980610 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.226 local terms energy: -152.504636 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -27.864 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -389.654535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138100 (E_RNA) where: Base-Base interactions energy: -245.975 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.840 local terms energy: -143.323359 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -21.937 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -351.435126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.435126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.511931 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.793 local terms energy: -132.545271 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -20.618 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -594.380173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.549859 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.306 local terms energy: -197.885361 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -52.387 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -569.093992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288028 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.684 local terms energy: -191.324934 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.460 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -481.954044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.954044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.119742 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.491 local terms energy: -151.672417 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -33.585 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -512.062559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.062559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.110940 (E_RNA) where: Base-Base interactions energy: -341.774 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.263 local terms energy: -170.074320 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.065 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -486.824187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.869253 (E_RNA) where: Base-Base interactions energy: -334.367 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.433 local terms energy: -152.069218 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -34.696 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -436.473546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.473546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.744859 (E_RNA) where: Base-Base interactions energy: -275.371 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.052 local terms energy: -161.322338 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -31.414 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: 243 Temperature: 1.200000 Total energy: -432.464750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.464750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.498872 (E_RNA) where: Base-Base interactions energy: -279.379 where: short stacking energy: -110.779 Base-Backbone interact. energy: 1.003 local terms energy: -154.123117 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -30.542 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -379.679530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.679530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.931933 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.431 local terms energy: -150.660940 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -30.707 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -359.571667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.571667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874686 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.258 local terms energy: -143.503937 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -21.897 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -348.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.496075 (E_RNA) where: Base-Base interactions energy: -218.464 where: short stacking energy: -88.669 Base-Backbone interact. energy: 0.188 local terms energy: -130.220684 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -17.706 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -564.795186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057035 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -161.061 Base-Backbone interact. energy: 0.460 local terms energy: -187.778091 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -48.970 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -569.597988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783433 (E_RNA) where: Base-Base interactions energy: -396.375 where: short stacking energy: -155.679 Base-Backbone interact. energy: 0.671 local terms energy: -174.079249 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.477 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -508.304605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.304605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644444 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.135 local terms energy: -173.292148 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -42.683 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -460.590793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.590793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.695897 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -124.041 Base-Backbone interact. energy: -0.731 local terms energy: -152.838850 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -31.029 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -471.982940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.982940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.019417 (E_RNA) where: Base-Base interactions energy: -297.959 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.093 local terms energy: -173.967409 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -40.258 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -471.224199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.224199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323252 (E_RNA) where: Base-Base interactions energy: -309.798 where: short stacking energy: -124.905 Base-Backbone interact. energy: 0.386 local terms energy: -161.911105 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -38.960 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -442.026611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.026611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.373568 (E_RNA) where: Base-Base interactions energy: -288.268 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.298 local terms energy: -153.807016 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -37.573 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -396.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.211933 (E_RNA) where: Base-Base interactions energy: -258.660 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.219 local terms energy: -137.333155 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -25.963 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -373.211366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.211366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409777 (E_RNA) where: Base-Base interactions energy: -243.041 where: short stacking energy: -103.486 Base-Backbone interact. energy: -1.227 local terms energy: -129.141076 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -23.780 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -343.538419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.538419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950209 (E_RNA) where: Base-Base interactions energy: -220.055 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.972 local terms energy: -122.922939 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -21.503 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -574.498730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546384 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.428 local terms energy: -189.968616 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.709 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -586.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964527 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -160.764 Base-Backbone interact. energy: 0.404 local terms energy: -177.145089 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -57.740 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -518.453507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688267 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.096 local terms energy: -182.999389 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -44.096 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -487.674609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.674609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.856485 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.462 local terms energy: -164.703711 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -34.622 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -494.160120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.160120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408123 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -139.898 Base-Backbone interact. energy: -0.217 local terms energy: -167.330088 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -33.936 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -468.388627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.388627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447246 (E_RNA) where: Base-Base interactions energy: -305.960 where: short stacking energy: -121.314 Base-Backbone interact. energy: 1.936 local terms energy: -164.423149 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -39.989 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -425.622473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.622473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.915511 (E_RNA) where: Base-Base interactions energy: -274.057 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.189 local terms energy: -151.669465 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -31.716 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -418.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.872206 (E_RNA) where: Base-Base interactions energy: -276.632 where: short stacking energy: -105.945 Base-Backbone interact. energy: -1.846 local terms energy: -140.395046 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -24.494 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -347.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.787567 (E_RNA) where: Base-Base interactions energy: -224.939 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.151 local terms energy: -122.698127 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -16.890 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -338.623136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.623136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.651334 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.682 local terms energy: -131.523165 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -22.372 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -582.563579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727641 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.390 local terms energy: -187.641778 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -53.149 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -558.945711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.945711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.032940 (E_RNA) where: Base-Base interactions energy: -378.498 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.851 local terms energy: -179.684680 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -44.023 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -518.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975741 (E_RNA) where: Base-Base interactions energy: -324.061 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.051 local terms energy: -194.863184 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -47.166 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -488.386791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482961 (E_RNA) where: Base-Base interactions energy: -317.852 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.312 local terms energy: -170.319468 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -34.803 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: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -482.023164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300401 (E_RNA) where: Base-Base interactions energy: -313.165 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.820 local terms energy: -168.314814 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -32.654 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -451.240921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.603569 (E_RNA) where: Base-Base interactions energy: -293.447 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.669 local terms energy: -157.487717 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -38.694 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -392.372796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.372796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596945 (E_RNA) where: Base-Base interactions energy: -234.073 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.799 local terms energy: -157.725558 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -28.872 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -409.010933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.010933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.356115 (E_RNA) where: Base-Base interactions energy: -267.631 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.415 local terms energy: -141.309563 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -24.484 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -364.267864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.267864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.571091 (E_RNA) where: Base-Base interactions energy: -233.651 where: short stacking energy: -101.933 Base-Backbone interact. energy: 2.118 local terms energy: -133.038231 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -16.882 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -352.163277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.230449 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.658 local terms energy: -131.482782 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 1.067 (S_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: 247 Temperature: 0.900000 Total energy: -577.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718527 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -173.744 Base-Backbone interact. energy: -1.011 local terms energy: -181.289933 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.020 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -570.352997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851342 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -159.357 Base-Backbone interact. energy: -1.036 local terms energy: -190.828867 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.162 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: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -533.436947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659133 (E_RNA) where: Base-Base interactions energy: -340.124 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.220 local terms energy: -193.314836 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -47.968 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -501.400348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915437 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -146.723 Base-Backbone interact. energy: 0.085 local terms energy: -174.154786 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.467 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -476.361175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.361175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575279 (E_RNA) where: Base-Base interactions energy: -302.194 where: short stacking energy: -121.886 Base-Backbone interact. energy: 2.043 local terms energy: -176.423757 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -38.177 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -449.248841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.248841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.449830 (E_RNA) where: Base-Base interactions energy: -303.528 where: short stacking energy: -122.286 Base-Backbone interact. energy: -2.609 local terms energy: -143.312675 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -35.144 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: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -386.649703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605132 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.623 local terms energy: -144.729512 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -23.255 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -366.557834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.557834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757906 (E_RNA) where: Base-Base interactions energy: -244.310 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.748 local terms energy: -121.699257 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -16.788 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -371.514583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.514583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.772356 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -95.161 Base-Backbone interact. energy: 2.472 local terms energy: -147.064784 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -18.933 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -355.599949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.599949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.646640 (E_RNA) where: Base-Base interactions energy: -211.690 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.838 local terms energy: -143.119031 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -14.242 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -580.176970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.176970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244609 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.510 local terms energy: -194.438576 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -46.634 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: 248 Temperature: 0.950000 Total energy: -588.257813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385325 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.375 local terms energy: -189.929980 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -57.501 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -503.121207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.121207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.188438 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.148 local terms energy: -167.804993 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -38.159 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -490.242686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476128 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.027 local terms energy: -176.679529 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -40.471 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -471.305208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.305208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.556335 (E_RNA) where: Base-Base interactions energy: -303.659 where: short stacking energy: -133.137 Base-Backbone interact. energy: -0.526 local terms energy: -167.371089 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -34.686 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: 248 Temperature: 1.150000 Total energy: -452.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.633207 (E_RNA) where: Base-Base interactions energy: -290.513 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.938 local terms energy: -161.183035 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -35.166 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -409.627382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.627382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785604 (E_RNA) where: Base-Base interactions energy: -265.653 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.271 local terms energy: -143.861540 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -31.943 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -404.329814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.329814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.503517 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.230 local terms energy: -143.058771 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -30.011 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -358.360661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.360661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961822 (E_RNA) where: Base-Base interactions energy: -229.203 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.869 local terms energy: -128.889447 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -17.867 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -371.121962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.121962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743523 (E_RNA) where: Base-Base interactions energy: -242.500 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.256 local terms energy: -128.987455 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -24.926 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -574.998491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061997 (E_RNA) where: Base-Base interactions energy: -378.728 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.737 local terms energy: -195.596457 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -46.700 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -589.205473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292784 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.697 local terms energy: -203.452835 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -55.852 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -513.516686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.516686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.685984 (E_RNA) where: Base-Base interactions energy: -334.825 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.226 local terms energy: -178.635963 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.105 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -484.715157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.715157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.791573 (E_RNA) where: Base-Base interactions energy: -298.877 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.413 local terms energy: -185.502143 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -37.317 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: 249 Temperature: 1.100000 Total energy: -463.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.433775 (E_RNA) where: Base-Base interactions energy: -300.843 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.219 local terms energy: -162.371447 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -34.207 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -435.688753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.688753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.942740 (E_RNA) where: Base-Base interactions energy: -288.287 where: short stacking energy: -119.117 Base-Backbone interact. energy: -1.133 local terms energy: -146.523028 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -32.259 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -441.151587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.151587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.233815 (E_RNA) where: Base-Base interactions energy: -289.238 where: short stacking energy: -116.165 Base-Backbone interact. energy: 4.086 local terms energy: -156.081254 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -33.048 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: 249 Temperature: 1.250000 Total energy: -400.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.642820 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -104.170 Base-Backbone interact. energy: -0.408 local terms energy: -153.942623 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -27.955 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: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -381.316875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.316875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573624 (E_RNA) where: Base-Base interactions energy: -229.413 where: short stacking energy: -91.521 Base-Backbone interact. energy: -0.223 local terms energy: -151.937985 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -21.810 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -357.791763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.791763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.905740 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -99.823 Base-Backbone interact. energy: -1.113 local terms energy: -124.348258 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -26.378 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: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -585.628297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952128 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.098 local terms energy: -195.945380 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -47.618 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: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -588.379869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.379869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599796 (E_RNA) where: Base-Base interactions energy: -389.429 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.555 local terms energy: -198.615823 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -52.590 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -509.208708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.208708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389231 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.602 local terms energy: -176.920659 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.108 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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -485.232259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.232259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.270034 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.765 local terms energy: -176.198733 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -41.102 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -416.121643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.121643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.215011 (E_RNA) where: Base-Base interactions energy: -258.556 where: short stacking energy: -116.042 Base-Backbone interact. energy: 0.176 local terms energy: -157.835204 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.107 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -480.805944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.937230 (E_RNA) where: Base-Base interactions energy: -315.823 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.876 local terms energy: -164.238378 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -40.476 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -434.302544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.302544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.498131 (E_RNA) where: Base-Base interactions energy: -284.373 where: short stacking energy: -119.494 Base-Backbone interact. energy: 2.136 local terms energy: -152.261019 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -36.218 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -376.316917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.316917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.644406 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.501 local terms energy: -141.277650 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -26.865 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -371.633677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.633677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021112 (E_RNA) where: Base-Base interactions energy: -217.954 where: short stacking energy: -87.496 Base-Backbone interact. energy: 0.245 local terms energy: -154.312748 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -26.630 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -349.242521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.050158 (E_RNA) where: Base-Base interactions energy: -209.760 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.458 local terms energy: -139.831994 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -21.156 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -575.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087834 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -163.838 Base-Backbone interact. energy: -1.833 local terms energy: -196.416255 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -54.689 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -586.910226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043109 (E_RNA) where: Base-Base interactions energy: -398.120 where: short stacking energy: -151.337 Base-Backbone interact. energy: 0.776 local terms energy: -189.699717 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -49.528 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -522.703455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.811047 (E_RNA) where: Base-Base interactions energy: -335.017 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.048 local terms energy: -187.745828 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -46.418 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -494.881662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.138194 (E_RNA) where: Base-Base interactions energy: -325.701 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.470 local terms energy: -168.967985 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -40.487 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -420.553473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.553473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.569643 (E_RNA) where: Base-Base interactions energy: -251.802 where: short stacking energy: -107.483 Base-Backbone interact. energy: 0.731 local terms energy: -169.498100 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -29.413 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -459.850203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.850203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.585646 (E_RNA) where: Base-Base interactions energy: -294.770 where: short stacking energy: -119.475 Base-Backbone interact. energy: -1.130 local terms energy: -164.685601 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.995 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -433.810019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.810019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.366711 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -113.843 Base-Backbone interact. energy: 1.084 local terms energy: -169.389339 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -38.220 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -375.048127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.048127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.400874 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -100.892 Base-Backbone interact. energy: -1.349 local terms energy: -134.804223 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -26.224 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: 251 Temperature: 1.300000 Total energy: -367.785489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.638304 (E_RNA) where: Base-Base interactions energy: -216.690 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.366 local terms energy: -151.582800 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -20.823 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -356.731645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.900330 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -86.940 Base-Backbone interact. energy: 1.736 local terms energy: -139.046686 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -20.321 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.874951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994795 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.227 local terms energy: -206.026713 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -52.106 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -571.270709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427339 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -171.642 Base-Backbone interact. energy: 0.012 local terms energy: -192.088769 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -49.870 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: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -515.473117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.473117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.601284 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -147.561 Base-Backbone interact. energy: -1.621 local terms energy: -188.433483 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -47.514 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -516.175129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.175129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.239586 (E_RNA) where: Base-Base interactions energy: -333.432 where: short stacking energy: -150.385 Base-Backbone interact. energy: 0.612 local terms energy: -183.419478 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -51.222 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -485.018257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488528 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -144.647 Base-Backbone interact. energy: 2.645 local terms energy: -169.371972 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.634 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -436.351060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.414812 (E_RNA) where: Base-Base interactions energy: -286.483 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.518 local terms energy: -149.413377 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -37.820 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -451.138371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.138371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.412445 (E_RNA) where: Base-Base interactions energy: -305.767 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.281 local terms energy: -145.364297 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -32.631 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -404.579399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.579399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.614463 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.343 local terms energy: -148.823091 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 1.035 (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: 252 Temperature: 1.300000 Total energy: -378.081032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.081032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250797 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -97.342 Base-Backbone interact. energy: 0.827 local terms energy: -137.782141 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -17.706 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -343.254312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.254312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.505015 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -77.874 Base-Backbone interact. energy: 2.087 local terms energy: -123.264441 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -14.511 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: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -595.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275352 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.190 local terms energy: -196.392617 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -55.281 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -574.894823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380160 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.438 local terms energy: -198.938115 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -44.903 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -496.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.809653 (E_RNA) where: Base-Base interactions energy: -321.608 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.020 local terms energy: -175.180818 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -44.384 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -478.552985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.552985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558640 (E_RNA) where: Base-Base interactions energy: -301.849 where: short stacking energy: -132.142 Base-Backbone interact. energy: -0.906 local terms energy: -175.803475 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -40.156 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -490.585547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.585547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624463 (E_RNA) where: Base-Base interactions energy: -322.316 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.142 local terms energy: -168.166835 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -44.161 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -469.570533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.570533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.951223 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.501 local terms energy: -159.873748 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -36.563 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -409.514322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.514322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.772598 (E_RNA) where: Base-Base interactions energy: -261.774 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.593 local terms energy: -147.405705 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -34.012 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -390.292614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.292614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310952 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -100.224 Base-Backbone interact. energy: -0.435 local terms energy: -145.317431 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -24.624 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -389.499595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.499595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.680538 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -107.951 Base-Backbone interact. energy: 0.022 local terms energy: -131.953579 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -21.519 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -352.832575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.832575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.223434 (E_RNA) where: Base-Base interactions energy: -219.222 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.765 local terms energy: -133.237149 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -20.678 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -587.770488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987991 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.263 local terms energy: -202.335041 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -49.057 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -568.360602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510355 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.649 local terms energy: -183.180501 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -53.001 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -502.027694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.315764 (E_RNA) where: Base-Base interactions energy: -323.749 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.466 local terms energy: -178.100883 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -45.362 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -491.464714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.464714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556751 (E_RNA) where: Base-Base interactions energy: -330.018 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.344 local terms energy: -161.194568 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -41.783 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -461.715205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.937894 (E_RNA) where: Base-Base interactions energy: -287.314 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.545 local terms energy: -174.078290 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -41.162 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -476.554131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.554131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.566012 (E_RNA) where: Base-Base interactions energy: -318.323 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.510 local terms energy: -157.733541 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.389 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -409.735902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.735902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.007710 (E_RNA) where: Base-Base interactions energy: -251.915 where: short stacking energy: -106.326 Base-Backbone interact. energy: -1.939 local terms energy: -156.153138 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -29.417 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -394.484840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.484840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.638940 (E_RNA) where: Base-Base interactions energy: -250.482 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.403 local terms energy: -143.754045 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -23.996 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -349.496704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.788268 (E_RNA) where: Base-Base interactions energy: -216.861 where: short stacking energy: -85.879 Base-Backbone interact. energy: 0.171 local terms energy: -133.098721 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -18.996 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -385.004585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.004585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.650024 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.889 local terms energy: -128.700864 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -35.771 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -594.293010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.293010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479454 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.412 local terms energy: -196.908555 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -56.382 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -576.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310527 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -161.027 Base-Backbone interact. energy: 1.424 local terms energy: -193.513998 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -54.946 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -530.573212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645413 (E_RNA) where: Base-Base interactions energy: -350.082 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.214 local terms energy: -180.349554 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -47.478 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -485.130863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517512 (E_RNA) where: Base-Base interactions energy: -321.344 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.722 local terms energy: -163.451377 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.953 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -454.358930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.358930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.410424 (E_RNA) where: Base-Base interactions energy: -287.979 where: short stacking energy: -114.757 Base-Backbone interact. energy: -1.620 local terms energy: -164.811154 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -32.573 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -402.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.667977 (E_RNA) where: Base-Base interactions energy: -245.316 where: short stacking energy: -104.210 Base-Backbone interact. energy: 0.415 local terms energy: -157.767394 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -25.720 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -438.988257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.988257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223521 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.365 local terms energy: -141.774826 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -26.182 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -361.942702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.942702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.450284 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -91.496 Base-Backbone interact. energy: -1.021 local terms energy: -134.475622 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -13.606 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -363.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.331897 (E_RNA) where: Base-Base interactions energy: -239.032 where: short stacking energy: -97.809 Base-Backbone interact. energy: 0.058 local terms energy: -124.357742 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -20.108 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -350.002453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.002453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.339590 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -72.054 Base-Backbone interact. energy: 1.029 local terms energy: -132.629846 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -17.587 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -576.064900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369920 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.498 local terms energy: -196.285439 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -47.982 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -574.621556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.621556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941966 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.405 local terms energy: -178.926715 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -53.987 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -511.356240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.356240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.382408 (E_RNA) where: Base-Base interactions energy: -322.458 where: short stacking energy: -143.198 Base-Backbone interact. energy: -0.078 local terms energy: -188.846673 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -45.724 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -501.170468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.274826 (E_RNA) where: Base-Base interactions energy: -323.773 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.301 local terms energy: -177.200579 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -44.101 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -462.123136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.522601 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -118.088 Base-Backbone interact. energy: 0.601 local terms energy: -167.763778 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -38.279 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -417.629483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.629483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.862538 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.372 local terms energy: -155.942822 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.102 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -425.575866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.841565 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.312 local terms energy: -151.848164 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -29.168 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -385.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.204634 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.444 local terms energy: -147.234462 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -28.959 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: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -363.648114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.311573 (E_RNA) where: Base-Base interactions energy: -227.404 where: short stacking energy: -85.549 Base-Backbone interact. energy: -0.563 local terms energy: -136.345003 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -14.066 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -347.234851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.938193 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.176 local terms energy: -127.912803 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -21.167 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -573.075074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086999 (E_RNA) where: Base-Base interactions energy: -384.648 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.918 local terms energy: -187.520814 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.898 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -552.962111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232770 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.517 local terms energy: -168.479492 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -45.771 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -520.153674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.153674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.586971 (E_RNA) where: Base-Base interactions energy: -337.081 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.045 local terms energy: -183.460232 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.119 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -498.589937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.589937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652952 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.143 local terms energy: -172.525378 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -44.341 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -451.789455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.854506 (E_RNA) where: Base-Base interactions energy: -284.948 where: short stacking energy: -121.807 Base-Backbone interact. energy: -1.196 local terms energy: -165.710248 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -30.226 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -449.322953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.322953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.637618 (E_RNA) where: Base-Base interactions energy: -288.827 where: short stacking energy: -129.041 Base-Backbone interact. energy: -0.213 local terms energy: -160.597671 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -39.038 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -400.212227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.212227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.375201 (E_RNA) where: Base-Base interactions energy: -249.460 where: short stacking energy: -111.742 Base-Backbone interact. energy: 0.026 local terms energy: -150.941380 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -29.616 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -379.049922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.049922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.653229 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.214 local terms energy: -148.310927 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -21.071 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -359.628577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.774216 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.731 local terms energy: -134.758957 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -17.792 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -361.080797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.080797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.518590 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -100.457 Base-Backbone interact. energy: -0.912 local terms energy: -139.368182 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -21.984 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -570.900576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028023 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.944 local terms energy: -192.105867 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -47.887 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -567.779098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835046 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.254 local terms energy: -177.841939 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.357 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -510.717184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.717184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814269 (E_RNA) where: Base-Base interactions energy: -332.694 where: short stacking energy: -155.630 Base-Backbone interact. energy: 1.037 local terms energy: -179.157473 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.576 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: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -483.172571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.477102 (E_RNA) where: Base-Base interactions energy: -324.993 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.156 local terms energy: -158.328060 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -44.694 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -457.061450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.061450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.335833 (E_RNA) where: Base-Base interactions energy: -303.251 where: short stacking energy: -128.713 Base-Backbone interact. energy: -1.762 local terms energy: -152.322282 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -29.285 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -462.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.090467 (E_RNA) where: Base-Base interactions energy: -305.830 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.374 local terms energy: -155.886402 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -29.541 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -416.096715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.467544 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.364 local terms energy: -152.291155 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -26.709 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -397.044309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.044309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.148429 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.489 local terms energy: -137.783972 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -25.867 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -383.778349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.778349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.302808 (E_RNA) where: Base-Base interactions energy: -254.775 where: short stacking energy: -102.737 Base-Backbone interact. energy: 0.336 local terms energy: -129.864265 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -26.963 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -343.898720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.898720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.058460 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -76.759 Base-Backbone interact. energy: -0.411 local terms energy: -126.100341 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -16.140 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -572.543030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869580 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -157.000 Base-Backbone interact. energy: -1.363 local terms energy: -203.304003 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.761 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -574.583088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.618438 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.162 local terms energy: -191.956228 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.331 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -522.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170296 (E_RNA) where: Base-Base interactions energy: -336.027 where: short stacking energy: -138.627 Base-Backbone interact. energy: 0.457 local terms energy: -186.600229 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -37.834 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -459.750466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.750466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.858908 (E_RNA) where: Base-Base interactions energy: -296.010 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.348 local terms energy: -163.500727 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -38.585 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -472.679022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.679022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876765 (E_RNA) where: Base-Base interactions energy: -306.497 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.218 local terms energy: -166.161931 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -34.817 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -465.236244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.236244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.950506 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.080 local terms energy: -162.653289 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.714 (S_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: 259 Temperature: 1.200000 Total energy: -380.615013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.615013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694457 (E_RNA) where: Base-Base interactions energy: -247.161 where: short stacking energy: -110.397 Base-Backbone interact. energy: 0.301 local terms energy: -133.833917 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -23.894 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -394.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.963334 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.379 local terms energy: -136.526273 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -25.597 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: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -388.420690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.420690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625077 (E_RNA) where: Base-Base interactions energy: -239.787 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.422 local terms energy: -148.415801 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -25.957 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -357.493192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.493192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.706082 (E_RNA) where: Base-Base interactions energy: -226.363 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.752 local terms energy: -130.590906 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -20.857 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -584.057132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518007 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.284 local terms energy: -193.178850 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -46.883 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -558.277076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381275 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -151.673 Base-Backbone interact. energy: 0.634 local terms energy: -195.762362 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -46.684 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -491.305931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.305931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.649966 (E_RNA) where: Base-Base interactions energy: -316.579 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.309 local terms energy: -174.761845 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -34.719 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -492.819129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.819129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904823 (E_RNA) where: Base-Base interactions energy: -312.786 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.287 local terms energy: -179.832543 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -45.080 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -460.918039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.918039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.236049 (E_RNA) where: Base-Base interactions energy: -291.376 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.163 local terms energy: -169.697099 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -35.366 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -470.034768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.034768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535212 (E_RNA) where: Base-Base interactions energy: -305.977 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.203 local terms energy: -164.355637 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -33.716 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: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -399.610511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.610511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.636204 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -99.979 Base-Backbone interact. energy: 1.631 local terms energy: -135.516305 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -24.885 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -383.433223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.433223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.614888 (E_RNA) where: Base-Base interactions energy: -251.980 where: short stacking energy: -110.649 Base-Backbone interact. energy: -1.446 local terms energy: -130.188762 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.576 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -368.442523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.442523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.570847 (E_RNA) where: Base-Base interactions energy: -234.227 where: short stacking energy: -95.640 Base-Backbone interact. energy: -1.186 local terms energy: -133.157753 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -23.167 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -367.811182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.811182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.239360 (E_RNA) where: Base-Base interactions energy: -232.659 where: short stacking energy: -101.583 Base-Backbone interact. energy: 0.178 local terms energy: -135.757748 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -30.004 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: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -584.742317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995821 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -169.383 Base-Backbone interact. energy: 0.374 local terms energy: -200.957312 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -52.241 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -544.989451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.085329 (E_RNA) where: Base-Base interactions energy: -357.476 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.152 local terms energy: -187.457046 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.391 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -517.545886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.545886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.586726 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.145 local terms energy: -174.138727 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.120 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -488.390760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.390760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.447099 (E_RNA) where: Base-Base interactions energy: -313.634 where: short stacking energy: -144.908 Base-Backbone interact. energy: -2.068 local terms energy: -172.745519 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -41.318 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -414.017823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.017823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.112288 (E_RNA) where: Base-Base interactions energy: -256.547 where: short stacking energy: -110.620 Base-Backbone interact. energy: -1.989 local terms energy: -155.576525 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -28.286 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -483.854798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.854798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.995221 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.116 local terms energy: -163.808394 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.962 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -396.894970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.894970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.164240 (E_RNA) where: Base-Base interactions energy: -265.408 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.107 local terms energy: -131.648520 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -34.160 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -374.336428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.336428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.585717 (E_RNA) where: Base-Base interactions energy: -237.528 where: short stacking energy: -105.027 Base-Backbone interact. energy: 0.073 local terms energy: -137.129854 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -21.604 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -373.254312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.339786 (E_RNA) where: Base-Base interactions energy: -220.464 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.410 local terms energy: -152.466270 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -24.350 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -350.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.405713 (E_RNA) where: Base-Base interactions energy: -237.141 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.390 local terms energy: -112.874815 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -16.640 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -576.408544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599366 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -153.274 Base-Backbone interact. energy: 0.056 local terms energy: -186.695194 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.326 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -554.982509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.254056 (E_RNA) where: Base-Base interactions energy: -364.589 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.405 local terms energy: -190.260858 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -52.577 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -510.125539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.286769 (E_RNA) where: Base-Base interactions energy: -329.376 where: short stacking energy: -149.896 Base-Backbone interact. energy: 0.991 local terms energy: -181.902064 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -41.632 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -491.842228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.842228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886995 (E_RNA) where: Base-Base interactions energy: -326.563 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.441 local terms energy: -164.883128 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -42.227 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -476.156539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.156539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.365085 (E_RNA) where: Base-Base interactions energy: -304.603 where: short stacking energy: -121.133 Base-Backbone interact. energy: -0.545 local terms energy: -171.217603 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -33.235 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: 262 Temperature: 1.150000 Total energy: -447.045765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.045765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.310403 (E_RNA) where: Base-Base interactions energy: -287.858 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.056 local terms energy: -159.396910 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -29.338 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -392.422638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613520 (E_RNA) where: Base-Base interactions energy: -259.872 where: short stacking energy: -105.076 Base-Backbone interact. energy: 3.982 local terms energy: -136.723331 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -24.482 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -381.373169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.433108 (E_RNA) where: Base-Base interactions energy: -240.319 where: short stacking energy: -103.991 Base-Backbone interact. energy: -1.317 local terms energy: -139.797217 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -27.204 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -380.980245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.980245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.250800 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.595 local terms energy: -144.732199 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -30.836 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -370.651465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.651465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.079000 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.317 local terms energy: -136.683694 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -29.912 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -580.693613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.775352 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -164.680 Base-Backbone interact. energy: 1.878 local terms energy: -195.476650 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.262 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -542.006182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.006182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193613 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.800 local terms energy: -188.511281 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -41.173 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -519.388417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.388417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.804048 (E_RNA) where: Base-Base interactions energy: -330.092 where: short stacking energy: -152.795 Base-Backbone interact. energy: 0.361 local terms energy: -190.072970 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -41.978 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -465.833269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.833269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.913354 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.155 local terms energy: -163.698997 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -33.826 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -489.293897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.345636 (E_RNA) where: Base-Base interactions energy: -323.962 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.996 local terms energy: -164.387510 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -43.274 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: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -459.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.393409 (E_RNA) where: Base-Base interactions energy: -309.285 where: short stacking energy: -127.068 Base-Backbone interact. energy: 1.008 local terms energy: -151.115948 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -26.717 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -385.339986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.339986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.655143 (E_RNA) where: Base-Base interactions energy: -232.213 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.267 local terms energy: -153.175515 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -25.959 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -371.738423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.738423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048051 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.157 local terms energy: -143.947317 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -26.059 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -372.646502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.646502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715542 (E_RNA) where: Base-Base interactions energy: -239.479 where: short stacking energy: -107.615 Base-Backbone interact. energy: -0.462 local terms energy: -132.773865 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -27.621 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -361.680199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049150 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -90.588 Base-Backbone interact. energy: 0.254 local terms energy: -127.145153 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -21.289 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -580.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774473 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.123 local terms energy: -201.900136 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -47.632 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -563.140778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151339 (E_RNA) where: Base-Base interactions energy: -370.768 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.202 local terms energy: -192.181429 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -45.932 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -516.546736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.811758 (E_RNA) where: Base-Base interactions energy: -338.060 where: short stacking energy: -147.976 Base-Backbone interact. energy: -1.140 local terms energy: -177.612290 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -42.794 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: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -472.645683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.645683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.954012 (E_RNA) where: Base-Base interactions energy: -295.116 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.519 local terms energy: -177.319614 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -45.875 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -476.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.214011 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.320 local terms energy: -169.701510 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -35.413 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -455.509991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.509991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.825332 (E_RNA) where: Base-Base interactions energy: -291.668 where: short stacking energy: -125.740 Base-Backbone interact. energy: -0.844 local terms energy: -163.313610 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -30.870 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: 264 Temperature: 1.200000 Total energy: -386.598195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.598195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.807639 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.809 local terms energy: -151.329624 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -16.731 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -390.656807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715250 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -102.793 Base-Backbone interact. energy: 1.258 local terms energy: -147.312356 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -24.591 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -363.225177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.225177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.229964 (E_RNA) where: Base-Base interactions energy: -220.969 where: short stacking energy: -87.827 Base-Backbone interact. energy: 3.740 local terms energy: -146.000697 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -17.920 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -338.984155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.392034 (E_RNA) where: Base-Base interactions energy: -213.770 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.582 local terms energy: -125.040196 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -7.114 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -589.393018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479238 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.091 local terms energy: -191.807017 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.590 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: 265 Temperature: 0.950000 Total energy: -557.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068915 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.182 local terms energy: -199.263771 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -49.797 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: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -517.402219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.402219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.572854 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.336 local terms energy: -187.000192 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -46.363 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: 265 Temperature: 1.050000 Total energy: -495.949731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.111335 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.961 local terms energy: -170.979083 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -34.770 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -460.808823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.808823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.097786 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -118.982 Base-Backbone interact. energy: 1.667 local terms energy: -165.863763 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -35.391 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -457.921853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.003484 (E_RNA) where: Base-Base interactions energy: -312.743 where: short stacking energy: -110.578 Base-Backbone interact. energy: 1.323 local terms energy: -146.583923 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -29.676 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -415.844699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.844699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.108402 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -99.716 Base-Backbone interact. energy: -1.156 local terms energy: -150.673898 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -27.643 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -366.855232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.855232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.073532 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -98.454 Base-Backbone interact. energy: -0.171 local terms energy: -133.285304 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -23.689 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: 265 Temperature: 1.300000 Total energy: -353.043221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.043221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180440 (E_RNA) where: Base-Base interactions energy: -228.349 where: short stacking energy: -107.931 Base-Backbone interact. energy: 7.197 local terms energy: -132.028981 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -25.508 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -352.765118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.765118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.434097 (E_RNA) where: Base-Base interactions energy: -223.715 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.581 local terms energy: -129.138355 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.669 (S_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: 266 Temperature: 0.900000 Total energy: -569.296714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556128 (E_RNA) where: Base-Base interactions energy: -374.534 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.253 local terms energy: -194.769305 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -46.017 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -556.931807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185374 (E_RNA) where: Base-Base interactions energy: -372.121 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.272 local terms energy: -184.792181 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.053 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -518.097305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.215428 (E_RNA) where: Base-Base interactions energy: -340.542 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.278 local terms energy: -177.395622 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -41.792 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: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -518.162906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.162906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496517 (E_RNA) where: Base-Base interactions energy: -337.353 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.080 local terms energy: -181.063448 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.209 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: 266 Temperature: 1.100000 Total energy: -479.053289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.053289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.248114 (E_RNA) where: Base-Base interactions energy: -317.943 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.405 local terms energy: -160.900068 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -33.594 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -455.794942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.794942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116450 (E_RNA) where: Base-Base interactions energy: -306.007 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.733 local terms energy: -149.376632 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -34.600 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -398.546282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.693413 (E_RNA) where: Base-Base interactions energy: -243.392 where: short stacking energy: -103.236 Base-Backbone interact. energy: 0.165 local terms energy: -155.466661 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -28.280 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -397.355121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.416314 (E_RNA) where: Base-Base interactions energy: -249.245 where: short stacking energy: -121.410 Base-Backbone interact. energy: 0.776 local terms energy: -148.947618 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -28.656 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -359.438767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709375 (E_RNA) where: Base-Base interactions energy: -229.315 where: short stacking energy: -83.924 Base-Backbone interact. energy: -1.895 local terms energy: -128.498530 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -16.821 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -349.430022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.430022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717572 (E_RNA) where: Base-Base interactions energy: -229.370 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.863 local terms energy: -119.485434 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -16.107 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -579.491517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840769 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -152.898 Base-Backbone interact. energy: 0.002 local terms energy: -206.792479 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -47.855 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -578.534774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.644828 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.228 local terms energy: -198.504264 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -55.558 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: 267 Temperature: 1.000000 Total energy: -494.816257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.125692 (E_RNA) where: Base-Base interactions energy: -320.922 where: short stacking energy: -145.301 Base-Backbone interact. energy: -1.578 local terms energy: -172.625784 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -36.424 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -488.281246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.314244 (E_RNA) where: Base-Base interactions energy: -317.100 where: short stacking energy: -124.097 Base-Backbone interact. energy: -2.059 local terms energy: -169.155435 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -40.029 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: 267 Temperature: 1.100000 Total energy: -476.772743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.772743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.930721 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -124.810 Base-Backbone interact. energy: -0.378 local terms energy: -170.202831 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -33.283 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: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -471.317326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.568045 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -128.867 Base-Backbone interact. energy: -0.110 local terms energy: -163.889818 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -37.510 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -388.591891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.609231 (E_RNA) where: Base-Base interactions energy: -247.699 where: short stacking energy: -104.111 Base-Backbone interact. energy: 0.425 local terms energy: -141.334711 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -23.036 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -362.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254137 (E_RNA) where: Base-Base interactions energy: -221.680 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.614 local terms energy: -140.959994 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -15.101 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -355.881055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.881055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.412747 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -95.615 Base-Backbone interact. energy: -0.574 local terms energy: -138.642336 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -16.650 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: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -343.231181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.608824 (E_RNA) where: Base-Base interactions energy: -215.834 where: short stacking energy: -87.338 Base-Backbone interact. energy: -0.777 local terms energy: -126.997906 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -14.817 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -593.392039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620751 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -158.357 Base-Backbone interact. energy: -3.752 local terms energy: -198.171494 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -53.209 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -560.176175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220867 (E_RNA) where: Base-Base interactions energy: -371.137 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.636 local terms energy: -188.448160 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -47.561 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -527.161578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236014 (E_RNA) where: Base-Base interactions energy: -344.626 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.029 local terms energy: -182.580478 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.686 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -471.634961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.742926 (E_RNA) where: Base-Base interactions energy: -301.140 where: short stacking energy: -107.979 Base-Backbone interact. energy: -1.149 local terms energy: -169.454098 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -34.278 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -471.338919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.338919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959681 (E_RNA) where: Base-Base interactions energy: -297.142 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.395 local terms energy: -174.422848 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -44.084 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: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -469.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.974026 (E_RNA) where: Base-Base interactions energy: -310.732 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.502 local terms energy: -158.740286 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -36.958 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -383.601547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.601547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838752 (E_RNA) where: Base-Base interactions energy: -243.015 where: short stacking energy: -92.201 Base-Backbone interact. energy: 2.366 local terms energy: -143.189943 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.083 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -383.012700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.012700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.363705 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.433 local terms energy: -151.301984 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -21.415 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -363.165437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.423440 (E_RNA) where: Base-Base interactions energy: -232.590 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.336 local terms energy: -130.498053 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -30.336 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -360.285199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.285199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.610718 (E_RNA) where: Base-Base interactions energy: -215.168 where: short stacking energy: -91.496 Base-Backbone interact. energy: 0.250 local terms energy: -145.693177 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -21.963 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -585.927409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989891 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.096 local terms energy: -194.056303 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -55.895 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -560.031945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446695 (E_RNA) where: Base-Base interactions energy: -370.821 where: short stacking energy: -158.435 Base-Backbone interact. energy: 0.143 local terms energy: -189.769246 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.098 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -496.773127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037836 (E_RNA) where: Base-Base interactions energy: -318.089 where: short stacking energy: -144.449 Base-Backbone interact. energy: 0.271 local terms energy: -179.220241 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.299 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -488.842785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.842785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.480282 (E_RNA) where: Base-Base interactions energy: -314.516 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.240 local terms energy: -174.724057 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -41.006 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -453.575559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.575559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.575559 (E_RNA) where: Base-Base interactions energy: -304.516 where: short stacking energy: -132.181 Base-Backbone interact. energy: 0.623 local terms energy: -149.682086 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -467.504487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.504487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.860580 (E_RNA) where: Base-Base interactions energy: -305.698 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.042 local terms energy: -162.120833 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -41.539 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -404.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.111201 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -110.619 Base-Backbone interact. energy: 1.369 local terms energy: -150.421617 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -29.035 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -373.806827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.806827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158753 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -100.877 Base-Backbone interact. energy: -1.473 local terms energy: -139.155114 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -20.370 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -373.299985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.299985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801838 (E_RNA) where: Base-Base interactions energy: -229.679 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.939 local terms energy: -143.183844 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -347.166022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.166022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.384211 (E_RNA) where: Base-Base interactions energy: -223.487 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.489 local terms energy: -123.408107 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -18.872 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -580.209595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440189 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.143 local terms energy: -192.664165 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -57.066 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -567.076137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091961 (E_RNA) where: Base-Base interactions energy: -381.807 where: short stacking energy: -148.936 Base-Backbone interact. energy: -1.392 local terms energy: -183.893555 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.597 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -518.073017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.073017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.277369 (E_RNA) where: Base-Base interactions energy: -322.818 where: short stacking energy: -144.204 Base-Backbone interact. energy: 0.584 local terms energy: -196.043845 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -45.869 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -502.507998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.507998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.959504 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -133.122 Base-Backbone interact. energy: 1.188 local terms energy: -171.628290 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -41.352 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -482.707687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.707687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.916689 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -128.250 Base-Backbone interact. energy: -0.187 local terms energy: -182.240110 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -42.522 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: 270 Temperature: 1.150000 Total energy: -451.616792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.616792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.759920 (E_RNA) where: Base-Base interactions energy: -284.142 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.894 local terms energy: -166.724523 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -33.158 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -445.392041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.392041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.451969 (E_RNA) where: Base-Base interactions energy: -299.029 where: short stacking energy: -119.847 Base-Backbone interact. energy: 0.623 local terms energy: -147.045896 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -28.665 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -414.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.504477 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -104.594 Base-Backbone interact. energy: 1.865 local terms energy: -149.696712 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -27.123 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -384.614960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.614960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.965262 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -105.940 Base-Backbone interact. energy: -1.919 local terms energy: -134.732803 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -29.060 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -344.784901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.784901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.970445 (E_RNA) where: Base-Base interactions energy: -211.347 where: short stacking energy: -87.072 Base-Backbone interact. energy: 1.616 local terms energy: -135.238920 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -18.242 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -592.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224183 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.057 local terms energy: -202.635594 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -52.940 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -578.835305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896262 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.180 local terms energy: -187.873730 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -56.157 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -516.212877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.212877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.381086 (E_RNA) where: Base-Base interactions energy: -326.127 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.068 local terms energy: -190.186007 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -48.035 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -493.918163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.051515 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.180 local terms energy: -176.299014 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -36.026 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: 271 Temperature: 1.100000 Total energy: -475.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.211834 (E_RNA) where: Base-Base interactions energy: -314.275 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.099 local terms energy: -160.838268 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.679 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -456.765307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.765307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.186575 (E_RNA) where: Base-Base interactions energy: -286.306 where: short stacking energy: -119.742 Base-Backbone interact. energy: -1.443 local terms energy: -169.437047 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -37.428 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -443.968055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.968055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333207 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -113.807 Base-Backbone interact. energy: -1.189 local terms energy: -154.320355 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -26.589 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: 271 Temperature: 1.250000 Total energy: -393.006648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.006648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356963 (E_RNA) where: Base-Base interactions energy: -244.130 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.680 local terms energy: -148.546976 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -25.563 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -374.407288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.407288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.941657 (E_RNA) where: Base-Base interactions energy: -220.245 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.630 local terms energy: -154.067608 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -26.171 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -354.925959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.925959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.516978 (E_RNA) where: Base-Base interactions energy: -237.240 where: short stacking energy: -96.300 Base-Backbone interact. energy: 0.058 local terms energy: -118.334253 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -20.137 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -583.454623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539059 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -151.529 Base-Backbone interact. energy: -1.111 local terms energy: -203.257073 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -45.701 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: 272 Temperature: 0.950000 Total energy: -584.916047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283379 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.592 local terms energy: -196.561309 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -52.775 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -511.867000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.867000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071986 (E_RNA) where: Base-Base interactions energy: -332.670 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.088 local terms energy: -179.314101 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -42.758 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -486.206721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.366026 (E_RNA) where: Base-Base interactions energy: -306.262 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.635 local terms energy: -179.468884 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -37.366 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -489.618874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.618874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.774497 (E_RNA) where: Base-Base interactions energy: -334.393 where: short stacking energy: -141.774 Base-Backbone interact. energy: 0.792 local terms energy: -156.173234 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.939 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -444.138173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.138173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.435415 (E_RNA) where: Base-Base interactions energy: -292.440 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.636 local terms energy: -151.359913 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -28.134 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -443.263419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.263419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.738989 (E_RNA) where: Base-Base interactions energy: -286.083 where: short stacking energy: -123.346 Base-Backbone interact. energy: 0.418 local terms energy: -158.074403 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -44.923 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: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -393.385090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.385090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407693 (E_RNA) where: Base-Base interactions energy: -249.298 where: short stacking energy: -109.090 Base-Backbone interact. energy: 0.239 local terms energy: -144.348154 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -27.908 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -367.837526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.837526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.981044 (E_RNA) where: Base-Base interactions energy: -229.936 where: short stacking energy: -96.061 Base-Backbone interact. energy: -0.325 local terms energy: -137.719395 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -21.174 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -349.290927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335987 (E_RNA) where: Base-Base interactions energy: -218.194 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.855 local terms energy: -130.287056 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -20.504 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -578.939268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013113 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.161 local terms energy: -198.013905 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -51.692 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -572.735884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.735884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.035766 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -157.422 Base-Backbone interact. energy: -1.348 local terms energy: -189.220072 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.423 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -515.216841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.216841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.255056 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -148.397 Base-Backbone interact. energy: 0.160 local terms energy: -174.950287 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -42.759 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -496.227968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.227968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307567 (E_RNA) where: Base-Base interactions energy: -332.843 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.358 local terms energy: -163.106269 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -42.041 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -464.190376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.190376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.461226 (E_RNA) where: Base-Base interactions energy: -298.039 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.237 local terms energy: -166.185786 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -42.465 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: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -459.062286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.062286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.290309 (E_RNA) where: Base-Base interactions energy: -290.145 where: short stacking energy: -121.942 Base-Backbone interact. energy: 0.698 local terms energy: -169.843932 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.496 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -442.648250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.648250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.005230 (E_RNA) where: Base-Base interactions energy: -294.327 where: short stacking energy: -117.857 Base-Backbone interact. energy: 0.366 local terms energy: -149.043954 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -30.690 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -376.123967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.123967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327349 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -106.796 Base-Backbone interact. energy: -0.316 local terms energy: -132.368338 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -30.151 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -356.594448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.594448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.713828 (E_RNA) where: Base-Base interactions energy: -224.022 where: short stacking energy: -87.281 Base-Backbone interact. energy: 0.236 local terms energy: -132.927846 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -22.611 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -349.827492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.214326 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -87.509 Base-Backbone interact. energy: 0.139 local terms energy: -131.789901 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -20.564 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -585.079983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194398 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.597 local terms energy: -194.361660 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -51.498 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -566.898281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323028 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.416 local terms energy: -182.584023 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.793 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -514.041623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.041623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041623 (E_RNA) where: Base-Base interactions energy: -331.563 where: short stacking energy: -146.364 Base-Backbone interact. energy: -0.858 local terms energy: -181.620151 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -491.147074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.147074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359430 (E_RNA) where: Base-Base interactions energy: -308.935 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.047 local terms energy: -182.377407 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -41.620 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -470.133677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.133677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433668 (E_RNA) where: Base-Base interactions energy: -297.139 where: short stacking energy: -133.995 Base-Backbone interact. energy: -0.126 local terms energy: -173.168150 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -38.232 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -426.110011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.110011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.134772 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -113.424 Base-Backbone interact. energy: -0.533 local terms energy: -153.854639 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -32.610 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -434.659164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.269141 (E_RNA) where: Base-Base interactions energy: -302.521 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.703 local terms energy: -132.045085 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -26.901 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -389.461521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.461521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.800502 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -93.229 Base-Backbone interact. energy: -1.076 local terms energy: -153.164546 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -21.792 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -376.355579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415136 (E_RNA) where: Base-Base interactions energy: -237.624 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.623 local terms energy: -138.167888 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -21.591 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -347.485313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.485313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.962986 (E_RNA) where: Base-Base interactions energy: -221.647 where: short stacking energy: -89.140 Base-Backbone interact. energy: 0.879 local terms energy: -127.195262 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -19.190 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -581.122010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169662 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.291 local terms energy: -192.393152 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.674 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -568.236347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252406 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.314 local terms energy: -191.540119 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -55.178 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -519.604204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709762 (E_RNA) where: Base-Base interactions energy: -335.363 where: short stacking energy: -157.161 Base-Backbone interact. energy: -1.591 local terms energy: -182.755542 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.108 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -494.487560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545992 (E_RNA) where: Base-Base interactions energy: -321.659 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.641 local terms energy: -172.245174 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -39.651 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -454.844158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.844158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.371091 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -114.672 Base-Backbone interact. energy: 0.409 local terms energy: -167.726895 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -35.561 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -457.247467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.247467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.705419 (E_RNA) where: Base-Base interactions energy: -304.274 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.942 local terms energy: -152.489160 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -29.745 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: 275 Temperature: 1.200000 Total energy: -394.940996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.940996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.017310 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.442 local terms energy: -134.273997 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -33.601 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -383.405990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.405990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595058 (E_RNA) where: Base-Base interactions energy: -248.580 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.336 local terms energy: -134.678783 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.121 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: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -418.844698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.844698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.254438 (E_RNA) where: Base-Base interactions energy: -269.351 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.171 local terms energy: -149.733273 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -30.434 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -339.525001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.525001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.845001 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.428 local terms energy: -123.712139 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -16.356 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -573.518023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612748 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -150.995 Base-Backbone interact. energy: 0.300 local terms energy: -189.237266 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.757 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -567.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560122 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.229 local terms energy: -189.082982 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -54.870 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -516.529544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.791120 (E_RNA) where: Base-Base interactions energy: -337.481 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.181 local terms energy: -179.129907 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -42.952 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -501.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.316309 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.257 local terms energy: -184.327030 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -40.408 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -476.952403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.952403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.099004 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.072 local terms energy: -169.198844 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -37.259 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -450.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.088552 (E_RNA) where: Base-Base interactions energy: -273.789 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.129 local terms energy: -177.170513 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -43.010 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -404.737652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.737652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.844239 (E_RNA) where: Base-Base interactions energy: -251.691 where: short stacking energy: -102.357 Base-Backbone interact. energy: 0.055 local terms energy: -153.208412 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.081 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -382.605328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.605328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.619268 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.268 local terms energy: -139.695836 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -34.975 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -365.950000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.950000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.154064 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.691 local terms energy: -145.642835 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -24.074 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -377.533022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.533022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.874651 (E_RNA) where: Base-Base interactions energy: -237.773 where: short stacking energy: -99.755 Base-Backbone interact. energy: -0.332 local terms energy: -139.769385 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -24.586 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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -574.564984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775374 (E_RNA) where: Base-Base interactions energy: -373.475 where: short stacking energy: -150.231 Base-Backbone interact. energy: -1.466 local terms energy: -199.834995 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -48.355 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -575.856108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022301 (E_RNA) where: Base-Base interactions energy: -381.982 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.675 local terms energy: -193.365715 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -53.606 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -510.362602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.416584 (E_RNA) where: Base-Base interactions energy: -321.177 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.254 local terms energy: -188.985981 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -43.187 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -512.259265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.259265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.575539 (E_RNA) where: Base-Base interactions energy: -333.585 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.180 local terms energy: -178.810465 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -45.737 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -487.061272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.061272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145734 (E_RNA) where: Base-Base interactions energy: -312.079 where: short stacking energy: -127.444 Base-Backbone interact. energy: 0.468 local terms energy: -175.535001 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -34.401 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -442.624981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.624981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.028503 (E_RNA) where: Base-Base interactions energy: -287.857 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.158 local terms energy: -155.013450 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.582 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -408.284492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.284492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.707575 (E_RNA) where: Base-Base interactions energy: -256.285 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.153 local terms energy: -152.269551 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -34.391 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -380.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.440142 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -107.776 Base-Backbone interact. energy: -2.824 local terms energy: -120.079582 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -23.333 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -355.936645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.163704 (E_RNA) where: Base-Base interactions energy: -206.920 where: short stacking energy: -80.572 Base-Backbone interact. energy: 0.358 local terms energy: -149.601803 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -33.589 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -366.335094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.335094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.615997 (E_RNA) where: Base-Base interactions energy: -233.648 where: short stacking energy: -93.763 Base-Backbone interact. energy: 1.439 local terms energy: -134.406931 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -23.894 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -588.564326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620127 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -153.187 Base-Backbone interact. energy: -1.748 local terms energy: -209.497333 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -53.896 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -565.639068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.639068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.678220 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -154.071 Base-Backbone interact. energy: -1.562 local terms energy: -185.012152 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.446 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -507.550314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.048470 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -140.036 Base-Backbone interact. energy: -1.709 local terms energy: -178.735809 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -40.560 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: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -486.880297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.880297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.904217 (E_RNA) where: Base-Base interactions energy: -313.670 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.523 local terms energy: -172.710683 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -45.811 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -468.024860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.024860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283229 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -137.090 Base-Backbone interact. energy: -1.164 local terms energy: -170.913696 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -41.607 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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -455.640983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.640983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.830869 (E_RNA) where: Base-Base interactions energy: -293.523 where: short stacking energy: -132.827 Base-Backbone interact. energy: 0.781 local terms energy: -163.088924 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -36.015 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -426.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.527289 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -102.110 Base-Backbone interact. energy: 0.016 local terms energy: -154.872802 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -27.940 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: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -417.058349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.058349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.164046 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -113.930 Base-Backbone interact. energy: -0.145 local terms energy: -149.316816 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.184 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -353.321717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.321717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.750050 (E_RNA) where: Base-Base interactions energy: -215.417 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.011 local terms energy: -138.322176 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -23.214 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: 278 Temperature: 1.350000 Total energy: -368.994456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.994456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.159031 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.981 local terms energy: -138.908432 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -18.457 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -580.951925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.951925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102974 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.267 local terms energy: -186.598144 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -44.648 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -579.542328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931019 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -155.760 Base-Backbone interact. energy: 0.402 local terms energy: -198.620491 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -52.060 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -488.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.856800 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.231 local terms energy: -163.946574 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -34.663 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -492.594354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.707145 (E_RNA) where: Base-Base interactions energy: -327.995 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.178 local terms energy: -164.534169 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -36.711 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -475.472217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.472217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887520 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.007 local terms energy: -181.186946 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -41.411 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -439.934943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.934943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.327638 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -129.736 Base-Backbone interact. energy: 0.922 local terms energy: -154.782495 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -37.010 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -422.979682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.979682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.193186 (E_RNA) where: Base-Base interactions energy: -283.805 where: short stacking energy: -118.160 Base-Backbone interact. energy: 4.955 local terms energy: -144.343742 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.501 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -360.352741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639718 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.886 local terms energy: -139.240610 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -21.727 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: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -394.328212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.328212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.420014 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -102.768 Base-Backbone interact. energy: 0.938 local terms energy: -148.385769 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -359.461165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659102 (E_RNA) where: Base-Base interactions energy: -221.227 where: short stacking energy: -92.987 Base-Backbone interact. energy: -1.052 local terms energy: -137.380296 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -16.740 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -583.231209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438819 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -152.881 Base-Backbone interact. energy: -1.347 local terms energy: -190.083894 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -52.604 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -566.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794309 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.409 local terms energy: -196.085904 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.824 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -477.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.951879 (E_RNA) where: Base-Base interactions energy: -302.983 where: short stacking energy: -129.104 Base-Backbone interact. energy: 0.159 local terms energy: -175.127502 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -37.670 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: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -497.554545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.554545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.590703 (E_RNA) where: Base-Base interactions energy: -320.791 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.814 local terms energy: -175.985808 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -38.111 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -467.539439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.706816 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.296 local terms energy: -160.890038 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -34.813 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -464.538265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.538265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.739015 (E_RNA) where: Base-Base interactions energy: -302.526 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.356 local terms energy: -161.857151 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -33.287 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -442.859962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.859962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.003200 (E_RNA) where: Base-Base interactions energy: -279.919 where: short stacking energy: -108.313 Base-Backbone interact. energy: -1.108 local terms energy: -161.976412 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -31.111 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -394.853715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.853715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926158 (E_RNA) where: Base-Base interactions energy: -240.956 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.145 local terms energy: -153.825421 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -27.831 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -361.800834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.800834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.472900 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -86.108 Base-Backbone interact. energy: 0.276 local terms energy: -139.797417 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -15.267 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -359.926434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.252420 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -101.654 Base-Backbone interact. energy: 0.247 local terms energy: -124.295079 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -14.409 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -592.497097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558532 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.055 local terms energy: -195.241694 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.347 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -565.791280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988539 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.419 local terms energy: -189.061006 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.360 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -472.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.096648 (E_RNA) where: Base-Base interactions energy: -304.412 where: short stacking energy: -129.108 Base-Backbone interact. energy: -1.069 local terms energy: -167.615255 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -35.501 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: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -520.736654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.736654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181522 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -138.648 Base-Backbone interact. energy: 0.644 local terms energy: -189.675027 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -48.595 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -467.494545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.512715 (E_RNA) where: Base-Base interactions energy: -292.121 where: short stacking energy: -120.100 Base-Backbone interact. energy: -0.324 local terms energy: -175.067253 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -39.993 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -453.576841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.576841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646758 (E_RNA) where: Base-Base interactions energy: -283.399 where: short stacking energy: -120.532 Base-Backbone interact. energy: 3.058 local terms energy: -173.306148 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -38.145 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -437.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.203778 (E_RNA) where: Base-Base interactions energy: -288.974 where: short stacking energy: -107.750 Base-Backbone interact. energy: -0.668 local terms energy: -148.561178 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.697 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -394.431422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.508819 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.273 local terms energy: -144.857399 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -32.563 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -385.244168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.244168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.719176 (E_RNA) where: Base-Base interactions energy: -239.534 where: short stacking energy: -103.134 Base-Backbone interact. energy: -0.312 local terms energy: -145.873789 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -349.923605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.096656 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -79.808 Base-Backbone interact. energy: 1.934 local terms energy: -132.186047 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -13.966 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -601.816929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.816929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963221 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.202 local terms energy: -196.147656 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -53.946 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -567.768549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187131 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.191 local terms energy: -202.599296 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -52.639 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -508.862052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.971304 (E_RNA) where: Base-Base interactions energy: -333.962 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.206 local terms energy: -174.803336 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -47.865 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -470.722666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.722666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.025824 (E_RNA) where: Base-Base interactions energy: -300.523 where: short stacking energy: -123.583 Base-Backbone interact. energy: 2.053 local terms energy: -172.555873 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -32.803 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -471.588077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.588077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.622818 (E_RNA) where: Base-Base interactions energy: -304.665 where: short stacking energy: -136.361 Base-Backbone interact. energy: 1.030 local terms energy: -167.988207 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -42.754 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -443.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778250 (E_RNA) where: Base-Base interactions energy: -287.149 where: short stacking energy: -126.378 Base-Backbone interact. energy: 0.833 local terms energy: -157.461875 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -33.973 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -412.835313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.835313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.298303 (E_RNA) where: Base-Base interactions energy: -271.484 where: short stacking energy: -112.842 Base-Backbone interact. energy: -1.277 local terms energy: -140.537478 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -31.150 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -382.423063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998173 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -101.093 Base-Backbone interact. energy: 0.846 local terms energy: -152.115111 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -22.595 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -357.987588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.987588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.222012 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.371 local terms energy: -142.071512 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -16.061 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -344.976768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.976768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.378056 (E_RNA) where: Base-Base interactions energy: -211.151 where: short stacking energy: -80.937 Base-Backbone interact. energy: 5.625 local terms energy: -139.851913 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -18.115 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: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -596.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317724 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.909 local terms energy: -190.409300 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -51.234 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -571.888762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130541 (E_RNA) where: Base-Base interactions energy: -381.502 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.119 local terms energy: -190.508701 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.127 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -521.995516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.995516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269425 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.081 local terms energy: -180.058232 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.866 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -487.593079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842486 (E_RNA) where: Base-Base interactions energy: -315.944 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.753 local terms energy: -171.145982 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -42.490 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -465.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.744697 (E_RNA) where: Base-Base interactions energy: -295.103 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.144 local terms energy: -170.497571 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -38.552 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -430.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203998 (E_RNA) where: Base-Base interactions energy: -276.637 where: short stacking energy: -119.262 Base-Backbone interact. energy: -0.320 local terms energy: -154.247068 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -26.510 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: 283 Temperature: 1.200000 Total energy: -431.234635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.234635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.487206 (E_RNA) where: Base-Base interactions energy: -271.435 where: short stacking energy: -109.187 Base-Backbone interact. energy: 0.033 local terms energy: -160.086057 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -34.795 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -375.389789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838266 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.228 local terms energy: -136.338256 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -15.609 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -348.362683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.362683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.565449 (E_RNA) where: Base-Base interactions energy: -196.331 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.230 local terms energy: -152.004210 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -22.196 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -360.898905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.898905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954270 (E_RNA) where: Base-Base interactions energy: -233.473 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.217 local terms energy: -127.263497 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -17.220 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -584.161508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.161508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503716 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.169 local terms energy: -192.497706 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -45.533 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -576.300297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601546 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -165.657 Base-Backbone interact. energy: -1.073 local terms energy: -180.025978 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -46.452 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -513.810152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.984337 (E_RNA) where: Base-Base interactions energy: -338.290 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.609 local terms energy: -175.085018 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -39.000 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -504.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.594818 (E_RNA) where: Base-Base interactions energy: -333.073 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.953 local terms energy: -170.568122 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -41.687 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -480.806783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.806783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981533 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.334 local terms energy: -170.272281 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -35.766 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -411.041923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.385193 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -106.656 Base-Backbone interact. energy: 0.625 local terms energy: -147.314681 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -29.027 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -443.884632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.884632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.291700 (E_RNA) where: Base-Base interactions energy: -291.115 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.649 local terms energy: -152.528033 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -29.672 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -394.968913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982254 (E_RNA) where: Base-Base interactions energy: -254.324 where: short stacking energy: -103.893 Base-Backbone interact. energy: 0.888 local terms energy: -141.545993 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -23.193 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -366.907632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.907632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.601154 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -93.973 Base-Backbone interact. energy: 1.111 local terms energy: -132.265464 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -23.023 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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -355.498219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.498219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738835 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -97.208 Base-Backbone interact. energy: 0.404 local terms energy: -125.144288 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -26.361 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -576.337316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.337316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509857 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -165.667 Base-Backbone interact. energy: -1.272 local terms energy: -178.851489 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -56.005 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -575.678771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.740774 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.109 local terms energy: -187.382421 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -53.445 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -504.172023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237118 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.790 local terms energy: -167.974398 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -40.898 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: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -485.654698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.654698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.685743 (E_RNA) where: Base-Base interactions energy: -303.874 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.694 local terms energy: -181.117245 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -44.385 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -506.370260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.656926 (E_RNA) where: Base-Base interactions energy: -325.385 where: short stacking energy: -127.366 Base-Backbone interact. energy: 0.246 local terms energy: -181.517075 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -36.446 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: 285 Temperature: 1.150000 Total energy: -463.142793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.142793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332029 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -119.259 Base-Backbone interact. energy: -0.297 local terms energy: -162.314589 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.819 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -400.984084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.984084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.339513 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -114.062 Base-Backbone interact. energy: -1.299 local terms energy: -149.286664 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -32.553 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -376.568593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.568593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.840826 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.639 local terms energy: -137.234689 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -26.695 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -378.915802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.283109 (E_RNA) where: Base-Base interactions energy: -231.377 where: short stacking energy: -101.698 Base-Backbone interact. energy: 4.025 local terms energy: -151.931067 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -26.748 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -364.940094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.940094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.292228 (E_RNA) where: Base-Base interactions energy: -222.337 where: short stacking energy: -84.239 Base-Backbone interact. energy: 0.797 local terms energy: -143.751699 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -19.833 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: 286 Temperature: 0.900000 Total energy: -585.998382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014634 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -154.111 Base-Backbone interact. energy: -1.857 local terms energy: -195.167265 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -48.647 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -562.020205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594509 (E_RNA) where: Base-Base interactions energy: -361.412 where: short stacking energy: -149.951 Base-Backbone interact. energy: -1.148 local terms energy: -200.034782 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -53.964 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -509.817038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.817038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.002341 (E_RNA) where: Base-Base interactions energy: -335.823 where: short stacking energy: -141.844 Base-Backbone interact. energy: -0.094 local terms energy: -174.085962 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -33.097 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -485.133231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.133231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.497277 (E_RNA) where: Base-Base interactions energy: -319.564 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.541 local terms energy: -165.391795 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -40.669 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -461.072413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.072413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.104519 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.759 local terms energy: -155.192652 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -31.798 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -450.066717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.066717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.210366 (E_RNA) where: Base-Base interactions energy: -290.920 where: short stacking energy: -121.949 Base-Backbone interact. energy: -0.027 local terms energy: -159.263556 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -33.182 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: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -379.628515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.628515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.686290 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -93.801 Base-Backbone interact. energy: -1.868 local terms energy: -149.840114 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -13.510 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -396.009288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.009288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.252242 (E_RNA) where: Base-Base interactions energy: -262.103 where: short stacking energy: -116.300 Base-Backbone interact. energy: 1.087 local terms energy: -135.236695 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -24.376 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -370.928145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.928145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213353 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.586 local terms energy: -126.361349 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -18.863 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -350.993642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.993642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.628119 (E_RNA) where: Base-Base interactions energy: -216.516 where: short stacking energy: -88.451 Base-Backbone interact. energy: -0.251 local terms energy: -134.861759 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -16.005 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -590.348494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518868 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.327 local terms energy: -199.125208 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -53.673 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -560.648366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715493 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.239 local terms energy: -189.492096 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.821 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -502.233221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308095 (E_RNA) where: Base-Base interactions energy: -336.979 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.391 local terms energy: -164.937728 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -40.944 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -499.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342428 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.330 local terms energy: -177.234622 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -39.687 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -471.780574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.780574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.891284 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.826 local terms energy: -158.423999 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -32.318 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -467.339472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.456840 (E_RNA) where: Base-Base interactions energy: -297.865 where: short stacking energy: -122.628 Base-Backbone interact. energy: 2.013 local terms energy: -171.604536 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -34.519 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -369.481928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.481928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708293 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.040 local terms energy: -148.322747 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -24.273 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -393.050429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.050429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.293291 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -109.386 Base-Backbone interact. energy: -2.647 local terms energy: -134.514528 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -30.590 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -363.080979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.339873 (E_RNA) where: Base-Base interactions energy: -227.422 where: short stacking energy: -93.777 Base-Backbone interact. energy: -0.157 local terms energy: -135.761424 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -21.366 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -365.744622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.744622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.588922 (E_RNA) where: Base-Base interactions energy: -238.399 where: short stacking energy: -95.837 Base-Backbone interact. energy: 2.277 local terms energy: -130.467319 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -21.142 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -581.902953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960478 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.268 local terms energy: -192.892471 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.238 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -550.938501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989441 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.427 local terms energy: -182.614682 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -44.454 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -502.485941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.526981 (E_RNA) where: Base-Base interactions energy: -318.341 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.420 local terms energy: -183.765864 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -49.108 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -492.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.557924 (E_RNA) where: Base-Base interactions energy: -330.907 where: short stacking energy: -144.386 Base-Backbone interact. energy: 0.503 local terms energy: -162.153964 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.197 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -464.365054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.428318 (E_RNA) where: Base-Base interactions energy: -301.152 where: short stacking energy: -118.387 Base-Backbone interact. energy: 0.065 local terms energy: -163.341071 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -32.367 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -459.078116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.078116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.240841 (E_RNA) where: Base-Base interactions energy: -293.953 where: short stacking energy: -119.190 Base-Backbone interact. energy: 1.347 local terms energy: -166.634839 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -32.297 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -442.221791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.221791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.530348 (E_RNA) where: Base-Base interactions energy: -286.620 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.208 local terms energy: -155.703136 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -30.310 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -371.749585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.323913 (E_RNA) where: Base-Base interactions energy: -233.002 where: short stacking energy: -93.907 Base-Backbone interact. energy: -1.617 local terms energy: -137.704484 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -27.392 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -370.013600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.364588 (E_RNA) where: Base-Base interactions energy: -229.134 where: short stacking energy: -85.075 Base-Backbone interact. energy: -1.552 local terms energy: -139.678823 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -19.246 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -356.334636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.334636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.441821 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -92.404 Base-Backbone interact. energy: 0.227 local terms energy: -134.588492 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -24.908 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -575.933580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.933580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032222 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.127 local terms energy: -186.818840 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -46.533 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -570.400821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595909 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -165.856 Base-Backbone interact. energy: -1.238 local terms energy: -188.778148 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -54.762 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: 289 Temperature: 1.000000 Total energy: -505.648307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.648307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786981 (E_RNA) where: Base-Base interactions energy: -324.263 where: short stacking energy: -139.796 Base-Backbone interact. energy: -1.071 local terms energy: -180.452912 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -39.935 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -478.904183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.904183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.309763 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.415 local terms energy: -173.202136 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -40.719 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -460.734861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.019333 (E_RNA) where: Base-Base interactions energy: -291.589 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.155 local terms energy: -169.274573 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.731 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -456.792831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.792831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.970790 (E_RNA) where: Base-Base interactions energy: -297.184 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.851 local terms energy: -158.935743 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -33.346 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -384.239153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.591445 (E_RNA) where: Base-Base interactions energy: -249.545 where: short stacking energy: -98.328 Base-Backbone interact. energy: 3.535 local terms energy: -138.581512 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -28.536 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -374.574457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.574457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.944486 (E_RNA) where: Base-Base interactions energy: -241.472 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.278 local terms energy: -133.194516 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -21.583 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: 289 Temperature: 1.300000 Total energy: -355.122191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478992 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.367 local terms energy: -130.793947 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -20.381 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -358.240211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.240211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.679787 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -93.658 Base-Backbone interact. energy: -0.459 local terms energy: -143.345479 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -21.078 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -572.731205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.968229 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.916 local terms energy: -190.500640 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -46.561 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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -572.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869036 (E_RNA) where: Base-Base interactions energy: -378.092 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.358 local terms energy: -194.419036 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -46.983 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -497.522161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.522161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.922451 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -135.137 Base-Backbone interact. energy: -0.689 local terms energy: -185.855194 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -40.060 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -467.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.121259 (E_RNA) where: Base-Base interactions energy: -288.629 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.513 local terms energy: -177.979176 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -42.243 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -476.676108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.676108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.119585 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.825 local terms energy: -175.401647 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -45.234 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -441.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019512 (E_RNA) where: Base-Base interactions energy: -293.906 where: short stacking energy: -123.277 Base-Backbone interact. energy: -0.321 local terms energy: -147.791957 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -33.942 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -391.164643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234804 (E_RNA) where: Base-Base interactions energy: -237.473 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.446 local terms energy: -153.315969 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -28.055 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -416.513236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.513236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.618750 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -106.482 Base-Backbone interact. energy: -1.090 local terms energy: -153.860600 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -28.855 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: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -372.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.852253 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -91.031 Base-Backbone interact. energy: -1.502 local terms energy: -127.440075 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -25.810 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -353.178760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.178760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.352016 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -82.552 Base-Backbone interact. energy: -1.823 local terms energy: -123.794784 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -12.374 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -584.076967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452823 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.338 local terms energy: -173.491809 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -50.129 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -577.671714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782716 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.707 local terms energy: -197.695974 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -48.839 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -507.448163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.448163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526297 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.304 local terms energy: -171.573616 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -42.861 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -502.902410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292814 (E_RNA) where: Base-Base interactions energy: -323.395 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.237 local terms energy: -179.660743 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -40.343 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -455.006135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.006135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051826 (E_RNA) where: Base-Base interactions energy: -294.101 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.317 local terms energy: -160.634012 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -36.805 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -446.232616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.232616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.534281 (E_RNA) where: Base-Base interactions energy: -279.740 where: short stacking energy: -107.948 Base-Backbone interact. energy: 1.300 local terms energy: -168.093812 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -28.897 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -380.968425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.968425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.050624 (E_RNA) where: Base-Base interactions energy: -241.263 where: short stacking energy: -102.989 Base-Backbone interact. energy: -0.301 local terms energy: -139.486464 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -21.489 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: 291 Temperature: 1.250000 Total energy: -409.470671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.470671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.832584 (E_RNA) where: Base-Base interactions energy: -250.486 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.652 local terms energy: -158.694408 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -26.675 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: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -382.062235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.062235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.818848 (E_RNA) where: Base-Base interactions energy: -254.293 where: short stacking energy: -105.609 Base-Backbone interact. energy: 1.146 local terms energy: -129.671826 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. 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: -368.127443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.127443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.239035 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -97.321 Base-Backbone interact. energy: -2.036 local terms energy: -128.819778 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -15.854 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -582.082418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.082418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334223 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.459 local terms energy: -186.785445 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.577 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -571.129222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.129222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492419 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.363 local terms energy: -198.333921 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -46.981 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -527.262544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.383189 (E_RNA) where: Base-Base interactions energy: -347.951 where: short stacking energy: -139.045 Base-Backbone interact. energy: -1.597 local terms energy: -177.834371 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -34.871 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -492.083520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.083520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528895 (E_RNA) where: Base-Base interactions energy: -320.374 where: short stacking energy: -135.295 Base-Backbone interact. energy: -1.081 local terms energy: -171.074206 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -40.605 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -449.043777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.043777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.217733 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.221 local terms energy: -174.461541 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -33.088 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: 292 Temperature: 1.150000 Total energy: -453.213047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.495749 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -126.513 Base-Backbone interact. energy: 0.440 local terms energy: -155.325112 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -33.365 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -423.024024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.024024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.112059 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.161 local terms energy: -156.676157 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -36.574 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -369.591369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.591369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772625 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -91.079 Base-Backbone interact. energy: -1.905 local terms energy: -137.909323 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -14.974 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -419.856885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.856885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.308887 (E_RNA) where: Base-Base interactions energy: -269.448 where: short stacking energy: -112.589 Base-Backbone interact. energy: 2.667 local terms energy: -153.528794 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.202 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -365.847563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.847563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414415 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -91.311 Base-Backbone interact. energy: -0.510 local terms energy: -131.936747 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -16.755 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -592.732659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900672 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -151.436 Base-Backbone interact. energy: -1.009 local terms energy: -204.394191 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.295 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -551.722747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003793 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.959 local terms energy: -178.268086 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -50.464 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -535.783158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.876087 (E_RNA) where: Base-Base interactions energy: -360.587 where: short stacking energy: -141.439 Base-Backbone interact. energy: 0.681 local terms energy: -175.969983 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -44.334 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: 293 Temperature: 1.050000 Total energy: -488.202844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291621 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.795 local terms energy: -176.063379 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -40.285 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -482.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.587849 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.499 local terms energy: -170.481409 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.823 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -453.663396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.663396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.953296 (E_RNA) where: Base-Base interactions energy: -287.744 where: short stacking energy: -133.836 Base-Backbone interact. energy: 1.389 local terms energy: -167.598185 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -45.183 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -445.173453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.173453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393676 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -111.518 Base-Backbone interact. energy: -0.709 local terms energy: -173.287807 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -34.749 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: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -413.742772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.742772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909091 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.258 local terms energy: -163.389112 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -26.029 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -372.764877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.764877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.100591 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -100.732 Base-Backbone interact. energy: -0.264 local terms energy: -147.146234 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -29.176 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -373.275404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.404964 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -99.326 Base-Backbone interact. energy: -0.529 local terms energy: -136.468534 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -19.301 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -593.817953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007896 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.646 local terms energy: -194.441328 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -48.875 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -552.544056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587310 (E_RNA) where: Base-Base interactions energy: -370.845 where: short stacking energy: -149.741 Base-Backbone interact. energy: 0.570 local terms energy: -182.312391 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -43.686 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: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -544.709571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.709571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.955488 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -147.408 Base-Backbone interact. energy: 1.250 local terms energy: -178.224878 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.813 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -477.770014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810864 (E_RNA) where: Base-Base interactions energy: -314.314 where: short stacking energy: -138.507 Base-Backbone interact. energy: 3.486 local terms energy: -166.983239 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -36.514 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -468.500458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.500458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.767881 (E_RNA) where: Base-Base interactions energy: -302.948 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.018 local terms energy: -165.802456 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -37.963 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: 294 Temperature: 1.150000 Total energy: -480.337704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.337704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625081 (E_RNA) where: Base-Base interactions energy: -313.923 where: short stacking energy: -138.918 Base-Backbone interact. energy: -1.400 local terms energy: -165.301924 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -44.744 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -434.848574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.848574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.358508 (E_RNA) where: Base-Base interactions energy: -275.478 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.454 local terms energy: -159.426764 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -423.213130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.213130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.477865 (E_RNA) where: Base-Base interactions energy: -265.444 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.530 local terms energy: -157.503087 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -32.619 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -382.904840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.904840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.916996 (E_RNA) where: Base-Base interactions energy: -234.722 where: short stacking energy: -100.757 Base-Backbone interact. energy: -0.333 local terms energy: -147.862113 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -25.521 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: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -353.915827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.915827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.001285 (E_RNA) where: Base-Base interactions energy: -234.711 where: short stacking energy: -101.021 Base-Backbone interact. energy: 1.059 local terms energy: -120.349218 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -21.270 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -596.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.788488 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.390 local terms energy: -194.274797 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -48.839 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -547.288450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.351065 (E_RNA) where: Base-Base interactions energy: -356.776 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.488 local terms energy: -190.087620 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -40.914 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -531.462756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634335 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -145.692 Base-Backbone interact. energy: 2.036 local terms energy: -179.007121 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -37.542 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: 295 Temperature: 1.050000 Total energy: -487.387774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.387774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602467 (E_RNA) where: Base-Base interactions energy: -314.809 where: short stacking energy: -140.186 Base-Backbone interact. energy: -1.022 local terms energy: -171.771909 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -39.136 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -489.202872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.463812 (E_RNA) where: Base-Base interactions energy: -311.642 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.434 local terms energy: -177.387892 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -38.669 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -433.470208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.470208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.260832 (E_RNA) where: Base-Base interactions energy: -275.383 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.894 local terms energy: -159.771983 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.791 (S_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: 295 Temperature: 1.200000 Total energy: -443.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696604 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -111.313 Base-Backbone interact. energy: 0.741 local terms energy: -167.880437 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -36.380 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -376.255957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.255957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.349902 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -100.484 Base-Backbone interact. energy: -0.667 local terms energy: -138.671152 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -18.165 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -382.714723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.714723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.044393 (E_RNA) where: Base-Base interactions energy: -245.568 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.502 local terms energy: -136.974998 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -30.743 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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -349.339069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.633825 (E_RNA) where: Base-Base interactions energy: -209.077 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.864 local terms energy: -139.693043 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -21.705 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.021007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264491 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -160.201 Base-Backbone interact. energy: -1.923 local terms energy: -201.302658 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -53.814 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: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -568.066979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319703 (E_RNA) where: Base-Base interactions energy: -373.255 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.538 local terms energy: -194.526936 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -46.601 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -510.196456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.196456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.280291 (E_RNA) where: Base-Base interactions energy: -329.035 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.201 local terms energy: -181.044392 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.021 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -509.640179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.640179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814134 (E_RNA) where: Base-Base interactions energy: -336.472 where: short stacking energy: -136.364 Base-Backbone interact. energy: -0.582 local terms energy: -172.760096 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -36.548 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -486.274457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.274457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.538484 (E_RNA) where: Base-Base interactions energy: -318.345 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.124 local terms energy: -168.069463 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.093 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -452.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.178993 (E_RNA) where: Base-Base interactions energy: -297.967 where: short stacking energy: -125.003 Base-Backbone interact. energy: 1.638 local terms energy: -156.850540 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.613 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -424.731456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.731456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.124834 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.712 local terms energy: -133.386041 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -32.810 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -374.867964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.867964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077603 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -101.594 Base-Backbone interact. energy: 3.646 local terms energy: -139.430597 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.185 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -421.931599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.931599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.217486 (E_RNA) where: Base-Base interactions energy: -272.908 where: short stacking energy: -117.906 Base-Backbone interact. energy: 0.307 local terms energy: -149.616671 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -33.617 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: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -370.338637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895858 (E_RNA) where: Base-Base interactions energy: -228.807 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.604 local terms energy: -141.485288 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -25.646 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -591.234748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.234748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275424 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.782 local terms energy: -203.934587 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -48.257 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -570.038911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.038911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235958 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.161 local terms energy: -190.173871 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.563 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: 297 Temperature: 1.000000 Total energy: -501.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.778774 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.353 local terms energy: -177.546747 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -38.723 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: 297 Temperature: 1.050000 Total energy: -511.169861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399724 (E_RNA) where: Base-Base interactions energy: -346.272 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.232 local terms energy: -165.360012 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -40.612 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -492.430708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.430708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479023 (E_RNA) where: Base-Base interactions energy: -320.860 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.198 local terms energy: -171.421081 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.132 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -437.385693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.385693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.540874 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.186 local terms energy: -153.530756 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -35.877 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -439.645312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.645312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.854960 (E_RNA) where: Base-Base interactions energy: -297.757 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.917 local terms energy: -141.180705 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -32.518 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -371.780958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.489580 (E_RNA) where: Base-Base interactions energy: -238.621 where: short stacking energy: -90.631 Base-Backbone interact. energy: 3.645 local terms energy: -137.513382 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -26.036 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -379.208565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.403147 (E_RNA) where: Base-Base interactions energy: -237.797 where: short stacking energy: -92.780 Base-Backbone interact. energy: -1.535 local terms energy: -140.071164 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -26.670 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -348.013933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.013933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.172791 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.777 local terms energy: -148.236615 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -21.112 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: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -577.354383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549138 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -148.409 Base-Backbone interact. energy: -1.580 local terms energy: -187.252191 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -47.074 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -569.825697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.825697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840197 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.783 local terms energy: -190.358812 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -47.085 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -536.294271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.294271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601041 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -145.573 Base-Backbone interact. energy: 0.897 local terms energy: -183.874400 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.231 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -484.965984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.965984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.353493 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.466 local terms energy: -181.668062 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.698 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -487.555733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722949 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -134.509 Base-Backbone interact. energy: -0.129 local terms energy: -161.696622 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -40.887 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -459.532932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.532932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.713341 (E_RNA) where: Base-Base interactions energy: -288.091 where: short stacking energy: -119.708 Base-Backbone interact. energy: 2.233 local terms energy: -173.856204 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -40.045 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -431.336239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.336239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.646066 (E_RNA) where: Base-Base interactions energy: -270.303 where: short stacking energy: -118.116 Base-Backbone interact. energy: 1.459 local terms energy: -162.802060 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -32.126 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -376.986722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.986722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.180368 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.800 local terms energy: -155.616371 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -32.736 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -365.124627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.124627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.600617 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -89.598 Base-Backbone interact. energy: -1.002 local terms energy: -136.633150 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -13.366 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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -351.655548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.655548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.183484 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -99.834 Base-Backbone interact. energy: -0.289 local terms energy: -122.162867 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -20.458 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -578.048476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469191 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.455 local terms energy: -193.198368 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -51.871 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -559.775294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097925 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -148.589 Base-Backbone interact. energy: -0.467 local terms energy: -193.137226 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -47.455 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -525.235856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501059 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.019 local terms energy: -184.924346 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -46.445 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -466.628037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.885131 (E_RNA) where: Base-Base interactions energy: -299.378 where: short stacking energy: -119.834 Base-Backbone interact. energy: 1.102 local terms energy: -168.609464 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -35.141 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -476.302853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.302853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.590809 (E_RNA) where: Base-Base interactions energy: -305.894 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.347 local terms energy: -170.349947 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -41.648 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -467.838977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.838977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138229 (E_RNA) where: Base-Base interactions energy: -302.192 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.582 local terms energy: -165.364379 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -33.021 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -443.850666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.030693 (E_RNA) where: Base-Base interactions energy: -292.066 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.253 local terms energy: -151.711545 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -30.608 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: 299 Temperature: 1.250000 Total energy: -393.420641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.750970 (E_RNA) where: Base-Base interactions energy: -247.290 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.452 local terms energy: -146.009084 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -32.265 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -377.039445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.039445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.196000 (E_RNA) where: Base-Base interactions energy: -247.157 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.036 local terms energy: -130.003391 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -20.396 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -352.359647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.359647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.789928 (E_RNA) where: Base-Base interactions energy: -217.741 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.291 local terms energy: -134.757805 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -18.657 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -591.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289479 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.343 local terms energy: -194.936138 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -47.632 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -556.385586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.385586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681397 (E_RNA) where: Base-Base interactions energy: -370.168 where: short stacking energy: -150.416 Base-Backbone interact. energy: 0.587 local terms energy: -187.099605 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.973 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: 300 Temperature: 1.000000 Total energy: -510.403794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.403794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.882461 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -144.052 Base-Backbone interact. energy: 0.547 local terms energy: -179.918245 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -41.817 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -465.968675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.968675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.101597 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.180 local terms energy: -155.036756 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -30.967 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -478.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.059695 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -131.369 Base-Backbone interact. energy: -0.428 local terms energy: -176.258079 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -33.557 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -436.333167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.333167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.361192 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.128 local terms energy: -171.395005 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -35.700 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -417.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.872204 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.581 local terms energy: -148.826963 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -30.033 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -384.657262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.657262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.722483 (E_RNA) where: Base-Base interactions energy: -253.966 where: short stacking energy: -88.426 Base-Backbone interact. energy: 0.018 local terms energy: -130.774553 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -17.801 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -364.051477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.051477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.158114 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -98.063 Base-Backbone interact. energy: -0.537 local terms energy: -132.066842 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -19.861 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -356.726543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.093676 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.292 local terms energy: -128.705584 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -20.048 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -587.030436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123713 (E_RNA) where: Base-Base interactions energy: -393.754 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.438 local terms energy: -192.931739 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -47.421 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -516.797118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.042307 (E_RNA) where: Base-Base interactions energy: -349.560 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.384 local terms energy: -167.097527 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -46.233 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -545.659576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.853161 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.189 local terms energy: -182.405527 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.630 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: 301 Temperature: 1.050000 Total energy: -482.705699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.963871 (E_RNA) where: Base-Base interactions energy: -313.750 where: short stacking energy: -127.734 Base-Backbone interact. energy: -0.412 local terms energy: -168.801443 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -39.117 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -456.449598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.729455 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -127.114 Base-Backbone interact. energy: 0.258 local terms energy: -169.411913 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -42.664 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -461.260876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.260876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436982 (E_RNA) where: Base-Base interactions energy: -292.826 where: short stacking energy: -122.305 Base-Backbone interact. energy: 0.648 local terms energy: -169.258735 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -35.721 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -380.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.393265 (E_RNA) where: Base-Base interactions energy: -226.086 where: short stacking energy: -103.725 Base-Backbone interact. energy: -0.330 local terms energy: -154.977406 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -23.222 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -386.401131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.401131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.511892 (E_RNA) where: Base-Base interactions energy: -252.631 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.904 local terms energy: -132.977141 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -25.177 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -374.313002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.313002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.581370 (E_RNA) where: Base-Base interactions energy: -226.991 where: short stacking energy: -96.829 Base-Backbone interact. energy: -0.664 local terms energy: -146.926755 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -24.761 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -309.451601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.639327 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -69.751 Base-Backbone interact. energy: -1.229 local terms energy: -110.597093 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -9.586 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -580.738683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821898 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -162.168 Base-Backbone interact. energy: 0.543 local terms energy: -192.401101 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -48.763 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: 302 Temperature: 0.950000 Total energy: -502.480015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.480015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.480015 (E_RNA) where: Base-Base interactions energy: -322.083 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.221 local terms energy: -180.175204 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -551.311514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426292 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -141.490 Base-Backbone interact. energy: 0.126 local terms energy: -187.140008 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -43.476 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: 302 Temperature: 1.050000 Total energy: -495.522887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.522887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.693387 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -144.474 Base-Backbone interact. energy: 3.631 local terms energy: -171.840489 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -39.694 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -460.675078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.851870 (E_RNA) where: Base-Base interactions energy: -291.758 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.367 local terms energy: -168.726443 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -35.012 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -438.305683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.524766 (E_RNA) where: Base-Base interactions energy: -276.027 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.389 local terms energy: -162.108990 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -33.555 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -384.627405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.627405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039312 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.833 local terms energy: -141.797839 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -25.155 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -376.148063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.148063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326759 (E_RNA) where: Base-Base interactions energy: -227.521 where: short stacking energy: -89.850 Base-Backbone interact. energy: 0.097 local terms energy: -148.903041 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -20.898 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -355.048037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.331010 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -97.078 Base-Backbone interact. energy: 0.071 local terms energy: -127.413812 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -20.314 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -343.978971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.978971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.039455 (E_RNA) where: Base-Base interactions energy: -219.443 where: short stacking energy: -88.805 Base-Backbone interact. energy: -0.603 local terms energy: -123.993778 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -18.175 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -583.101259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.874625 (E_RNA) where: Base-Base interactions energy: -380.769 where: short stacking energy: -162.200 Base-Backbone interact. energy: 1.520 local terms energy: -204.625375 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -57.199 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -545.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690966 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -156.786 Base-Backbone interact. energy: 3.050 local terms energy: -188.728832 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -46.059 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: 303 Temperature: 1.000000 Total energy: -507.985262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116091 (E_RNA) where: Base-Base interactions energy: -331.742 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.064 local terms energy: -176.309859 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -41.258 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -459.121660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.121660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.165955 (E_RNA) where: Base-Base interactions energy: -295.913 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.088 local terms energy: -163.164779 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -40.815 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -478.865424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.175596 (E_RNA) where: Base-Base interactions energy: -317.457 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.259 local terms energy: -161.459717 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -36.538 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -416.544606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.544606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.712214 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.248 local terms energy: -146.414273 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.345 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -434.912638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.912638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.235434 (E_RNA) where: Base-Base interactions energy: -276.630 where: short stacking energy: -111.874 Base-Backbone interact. energy: -0.180 local terms energy: -158.425295 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -31.216 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -374.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.338164 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.689 local terms energy: -137.355723 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -21.138 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -363.395614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920263 (E_RNA) where: Base-Base interactions energy: -233.539 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.445 local terms energy: -129.935934 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -15.733 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -338.849081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.849081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.371183 (E_RNA) where: Base-Base interactions energy: -221.740 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.503 local terms energy: -117.128579 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -23.986 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -587.822712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961237 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.317 local terms energy: -192.694178 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.895 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -551.524410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.524410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646973 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -136.462 Base-Backbone interact. energy: -1.684 local terms energy: -196.288651 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -48.208 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -491.208664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.208664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349859 (E_RNA) where: Base-Base interactions energy: -318.299 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.788 local terms energy: -172.262617 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -41.493 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: 304 Temperature: 1.050000 Total energy: -493.437417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.437417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.596032 (E_RNA) where: Base-Base interactions energy: -312.618 where: short stacking energy: -137.680 Base-Backbone interact. energy: 0.874 local terms energy: -181.851940 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -45.072 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -479.652078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.652078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.848312 (E_RNA) where: Base-Base interactions energy: -311.018 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.372 local terms energy: -168.458290 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.912 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: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -395.274716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.274716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.378106 (E_RNA) where: Base-Base interactions energy: -248.225 where: short stacking energy: -113.456 Base-Backbone interact. energy: -1.329 local terms energy: -145.823399 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.796 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -447.094245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.094245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.232892 (E_RNA) where: Base-Base interactions energy: -289.604 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.158 local terms energy: -157.470640 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -34.996 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -379.627006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.786589 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.316 local terms energy: -149.569070 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -26.779 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -360.582708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.582708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.651761 (E_RNA) where: Base-Base interactions energy: -223.541 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.356 local terms energy: -136.755225 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -20.642 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -352.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424113 (E_RNA) where: Base-Base interactions energy: -215.962 where: short stacking energy: -95.988 Base-Backbone interact. energy: -1.484 local terms energy: -135.977654 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -20.156 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -585.944044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.944044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042437 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -164.023 Base-Backbone interact. energy: 0.747 local terms energy: -185.504159 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.686 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -560.977491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.977491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085442 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.175 local terms energy: -184.757494 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.282 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: 305 Temperature: 1.000000 Total energy: -527.524101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.714872 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.077 local terms energy: -166.735267 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -40.581 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -487.252508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.252508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387240 (E_RNA) where: Base-Base interactions energy: -317.213 where: short stacking energy: -143.101 Base-Backbone interact. energy: 1.003 local terms energy: -171.177131 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -38.083 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -507.146600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.260484 (E_RNA) where: Base-Base interactions energy: -340.650 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.241 local terms energy: -166.369793 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -46.298 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -478.046966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.046966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.205385 (E_RNA) where: Base-Base interactions energy: -307.743 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.299 local terms energy: -170.163091 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -40.378 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: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -388.419939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.419939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.698722 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -97.170 Base-Backbone interact. energy: -0.357 local terms energy: -156.563299 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -23.481 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -384.011890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.714751 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -102.053 Base-Backbone interact. energy: -0.907 local terms energy: -139.583427 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -23.342 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -368.786464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.786464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403851 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -92.471 Base-Backbone interact. energy: 0.184 local terms energy: -145.786983 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. 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: -351.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.423541 (E_RNA) where: Base-Base interactions energy: -226.699 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.690 local terms energy: -126.414887 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -24.598 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -572.097793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264628 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.344 local terms energy: -182.403045 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -52.182 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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -571.784199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956336 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.695 local terms energy: -180.781823 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -47.189 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: 306 Temperature: 1.000000 Total energy: -491.436625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.436625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.469517 (E_RNA) where: Base-Base interactions energy: -312.943 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.786 local terms energy: -177.740452 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -40.464 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -474.458416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.813795 (E_RNA) where: Base-Base interactions energy: -295.848 where: short stacking energy: -134.092 Base-Backbone interact. energy: -1.839 local terms energy: -177.126422 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -36.636 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -483.252966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.252966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603930 (E_RNA) where: Base-Base interactions energy: -314.660 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.779 local terms energy: -168.164783 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.340 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: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -465.302900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.302900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377551 (E_RNA) where: Base-Base interactions energy: -308.427 where: short stacking energy: -124.879 Base-Backbone interact. energy: -0.245 local terms energy: -156.706127 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -32.762 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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -392.291530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.291530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.659097 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.598 local terms energy: -140.885680 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.298 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -402.537291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.537291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.875823 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -86.014 Base-Backbone interact. energy: 0.036 local terms energy: -160.725722 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -29.137 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -382.814363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.040346 (E_RNA) where: Base-Base interactions energy: -249.224 where: short stacking energy: -98.434 Base-Backbone interact. energy: 1.890 local terms energy: -135.705467 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -21.501 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -350.345117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.345117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436101 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -93.425 Base-Backbone interact. energy: 1.247 local terms energy: -137.675329 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -18.023 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -581.187508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661540 (E_RNA) where: Base-Base interactions energy: -396.085 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.335 local terms energy: -185.242082 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.075 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -502.491262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.615149 (E_RNA) where: Base-Base interactions energy: -318.989 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.101 local terms energy: -183.525445 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -41.650 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -556.382600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.382600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570918 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -146.505 Base-Backbone interact. energy: -1.548 local terms energy: -190.128533 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.733 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -491.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.779224 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -134.926 Base-Backbone interact. energy: -1.429 local terms energy: -166.303044 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -36.439 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -453.689677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.689677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.957400 (E_RNA) where: Base-Base interactions energy: -298.993 where: short stacking energy: -126.103 Base-Backbone interact. energy: 0.054 local terms energy: -155.018967 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -29.016 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -476.856500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.973635 (E_RNA) where: Base-Base interactions energy: -322.464 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.372 local terms energy: -154.137358 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -36.579 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -384.581766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.581766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.672931 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.331 local terms energy: -147.103706 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -23.825 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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -378.296302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.296302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.519108 (E_RNA) where: Base-Base interactions energy: -247.420 where: short stacking energy: -99.771 Base-Backbone interact. energy: 0.551 local terms energy: -131.650666 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -20.785 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -372.881725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.881725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.067111 (E_RNA) where: Base-Base interactions energy: -256.710 where: short stacking energy: -101.938 Base-Backbone interact. energy: -0.385 local terms energy: -115.971447 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -21.094 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -361.533248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.533248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657745 (E_RNA) where: Base-Base interactions energy: -234.586 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.061 local terms energy: -127.010249 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -20.070 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -524.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403291 (E_RNA) where: Base-Base interactions energy: -341.755 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.211 local terms energy: -182.437324 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -49.939 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -558.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324125 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.607 local terms energy: -181.276813 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -45.345 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -573.451639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613666 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -164.859 Base-Backbone interact. energy: 0.452 local terms energy: -191.830858 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -53.477 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -488.878314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.878314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.148661 (E_RNA) where: Base-Base interactions energy: -315.879 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.186 local terms energy: -173.084523 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -41.477 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -480.868386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.868386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.078315 (E_RNA) where: Base-Base interactions energy: -307.882 where: short stacking energy: -132.182 Base-Backbone interact. energy: -0.177 local terms energy: -173.018624 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.294 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: 308 Temperature: 1.150000 Total energy: -432.352868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.352868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.662894 (E_RNA) where: Base-Base interactions energy: -289.157 where: short stacking energy: -118.899 Base-Backbone interact. energy: 1.383 local terms energy: -144.889080 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -24.491 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -391.864662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.864662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.908948 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -95.826 Base-Backbone interact. energy: 0.112 local terms energy: -165.141579 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -27.566 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -443.351549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.351549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.399158 (E_RNA) where: Base-Base interactions energy: -272.911 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.052 local terms energy: -170.435507 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -26.090 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -361.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.740242 (E_RNA) where: Base-Base interactions energy: -224.573 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.334 local terms energy: -136.832361 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -23.254 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -375.683068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.683068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.880852 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.961 local terms energy: -150.074039 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -26.289 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -524.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995766 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.167 local terms energy: -190.773067 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.162 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -565.666738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768922 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.341 local terms energy: -190.697748 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -47.379 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -566.422095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496761 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -152.799 Base-Backbone interact. energy: -1.125 local terms energy: -190.687812 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -46.058 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -513.687980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.687980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.763488 (E_RNA) where: Base-Base interactions energy: -320.599 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.199 local terms energy: -192.965794 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.624 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -460.429790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.850109 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.749 local terms energy: -163.200051 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.053 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -456.528128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.528128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.723105 (E_RNA) where: Base-Base interactions energy: -298.405 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.473 local terms energy: -157.844682 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -33.210 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: 309 Temperature: 1.200000 Total energy: -435.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.334404 (E_RNA) where: Base-Base interactions energy: -274.162 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.723 local terms energy: -160.449019 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -33.090 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -367.658547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.879757 (E_RNA) where: Base-Base interactions energy: -229.383 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.290 local terms energy: -138.206387 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -18.109 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -405.280026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.280026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.000178 (E_RNA) where: Base-Base interactions energy: -259.695 where: short stacking energy: -108.871 Base-Backbone interact. energy: 0.792 local terms energy: -147.097231 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -26.599 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -377.610247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036918 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.089 local terms energy: -133.916148 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -23.906 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -574.786472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.786472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921733 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -167.319 Base-Backbone interact. energy: -1.130 local terms energy: -196.239011 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.746 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -519.709391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.709391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948553 (E_RNA) where: Base-Base interactions energy: -339.457 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.786 local terms energy: -179.705644 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -40.364 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -547.302201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.302201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.480357 (E_RNA) where: Base-Base interactions energy: -356.679 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.665 local terms energy: -190.136444 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -43.945 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: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -501.441364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.640224 (E_RNA) where: Base-Base interactions energy: -337.638 where: short stacking energy: -157.692 Base-Backbone interact. energy: 0.442 local terms energy: -164.444067 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.763 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: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -461.999624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.999624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.259898 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.161 local terms energy: -152.357890 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.929 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -468.801353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.801353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.363633 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.138 local terms energy: -163.100844 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -44.609 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -448.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203083 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -121.411 Base-Backbone interact. energy: 1.324 local terms energy: -167.764026 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -37.342 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -371.938170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.938170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.005766 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.214 local terms energy: -133.952155 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.625 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -382.637635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.637635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827769 (E_RNA) where: Base-Base interactions energy: -232.722 where: short stacking energy: -103.145 Base-Backbone interact. energy: -1.153 local terms energy: -148.952164 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.306 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -362.530955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.530955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.956467 (E_RNA) where: Base-Base interactions energy: -236.071 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.543 local terms energy: -126.342710 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -25.290 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -581.488463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630538 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.886 local terms energy: -188.535409 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.438 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -546.811771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880127 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -141.200 Base-Backbone interact. energy: -2.076 local terms energy: -187.796214 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -43.488 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -522.222722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274969 (E_RNA) where: Base-Base interactions energy: -334.882 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.656 local terms energy: -186.736843 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -44.233 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -486.350324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487201 (E_RNA) where: Base-Base interactions energy: -310.998 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.438 local terms energy: -175.051277 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -40.772 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -470.448239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.448239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.528962 (E_RNA) where: Base-Base interactions energy: -317.731 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.878 local terms energy: -151.920850 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -35.641 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -469.046752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725945 (E_RNA) where: Base-Base interactions energy: -323.081 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.084 local terms energy: -146.561074 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -41.684 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -414.975248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.315573 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -125.337 Base-Backbone interact. energy: -0.149 local terms energy: -152.717579 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -32.075 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: 311 Temperature: 1.250000 Total energy: -381.273258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.415544 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.148 local terms energy: -144.225567 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -29.030 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -374.699555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.781924 (E_RNA) where: Base-Base interactions energy: -234.513 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.733 local terms energy: -139.534936 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -26.530 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -337.866342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.866342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.301448 (E_RNA) where: Base-Base interactions energy: -220.040 where: short stacking energy: -88.410 Base-Backbone interact. energy: 0.049 local terms energy: -118.310109 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -7.093 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -577.528291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586913 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -158.408 Base-Backbone interact. energy: 1.815 local terms energy: -193.012595 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -47.744 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -553.341540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385889 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.676 local terms energy: -182.093372 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -44.646 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -534.734062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.734062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.795057 (E_RNA) where: Base-Base interactions energy: -347.245 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.945 local terms energy: -186.604744 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -42.850 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -472.143559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.367081 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.236 local terms energy: -153.407093 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -43.036 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: 312 Temperature: 1.100000 Total energy: -473.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.211317 (E_RNA) where: Base-Base interactions energy: -306.145 where: short stacking energy: -143.540 Base-Backbone interact. energy: 1.888 local terms energy: -169.953671 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -41.348 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: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -454.464438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.464438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.955818 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -121.766 Base-Backbone interact. energy: 0.300 local terms energy: -150.914744 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -34.028 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: 312 Temperature: 1.200000 Total energy: -392.258199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.732358 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.488 local terms energy: -153.200819 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -29.060 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: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -387.104620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299981 (E_RNA) where: Base-Base interactions energy: -241.484 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.338 local terms energy: -145.477801 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -23.390 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -368.782167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.782167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.804777 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.464 local terms energy: -130.332212 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -17.777 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -360.317587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.506274 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -92.157 Base-Backbone interact. energy: 0.449 local terms energy: -142.921732 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -24.480 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -582.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226953 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -163.347 Base-Backbone interact. energy: -1.502 local terms energy: -193.053114 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -53.096 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -561.739504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.739504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028780 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -155.258 Base-Backbone interact. energy: -1.063 local terms energy: -181.167116 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.334 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -513.271641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.271641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427044 (E_RNA) where: Base-Base interactions energy: -327.371 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.811 local terms energy: -185.245712 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -44.481 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: 313 Temperature: 1.050000 Total energy: -474.281312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.628574 (E_RNA) where: Base-Base interactions energy: -314.738 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.493 local terms energy: -159.396858 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -42.498 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -468.857188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.857188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.901106 (E_RNA) where: Base-Base interactions energy: -299.094 where: short stacking energy: -130.613 Base-Backbone interact. energy: -1.253 local terms energy: -168.554618 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -36.044 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -431.784014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.784014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.965919 (E_RNA) where: Base-Base interactions energy: -269.928 where: short stacking energy: -113.402 Base-Backbone interact. energy: -0.214 local terms energy: -161.823733 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -33.404 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -441.972293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.972293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169869 (E_RNA) where: Base-Base interactions energy: -289.251 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.222 local terms energy: -152.696979 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -41.012 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -373.368696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.603417 (E_RNA) where: Base-Base interactions energy: -237.361 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.431 local terms energy: -135.811582 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -26.453 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -356.228660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.228660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748288 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.068 local terms energy: -127.818518 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -16.024 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -358.987988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.987988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.498062 (E_RNA) where: Base-Base interactions energy: -227.386 where: short stacking energy: -96.637 Base-Backbone interact. energy: -0.591 local terms energy: -131.520446 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -578.699683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045275 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.576 local terms energy: -197.845303 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -48.048 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: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -552.034467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.034467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142226 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.267 local terms energy: -188.785236 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -46.906 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: 314 Temperature: 1.000000 Total energy: -523.088767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.205894 (E_RNA) where: Base-Base interactions energy: -348.022 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.396 local terms energy: -174.787184 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -45.628 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -490.400557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652981 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.908 local terms energy: -174.681144 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -41.724 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: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -478.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.113591 (E_RNA) where: Base-Base interactions energy: -303.628 where: short stacking energy: -124.633 Base-Backbone interact. energy: -1.208 local terms energy: -174.277022 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -38.360 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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -452.003316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.003316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301668 (E_RNA) where: Base-Base interactions energy: -294.381 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.205 local terms energy: -157.716150 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.093 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: 314 Temperature: 1.200000 Total energy: -427.482601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.482601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.259347 (E_RNA) where: Base-Base interactions energy: -275.205 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.419 local terms energy: -152.635971 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -30.721 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: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -407.777917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.777917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.229612 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.225 local terms energy: -147.060933 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -38.185 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -358.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.001973 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -88.462 Base-Backbone interact. energy: 0.385 local terms energy: -133.210659 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -24.206 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -357.589909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.589909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.580931 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.155 local terms energy: -138.930495 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.991 (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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -589.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853404 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.481 local terms energy: -195.261083 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -45.642 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: 315 Temperature: 0.950000 Total energy: -556.118059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304837 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.500 local terms energy: -183.705682 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.798 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: 315 Temperature: 1.000000 Total energy: -507.323524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.867436 (E_RNA) where: Base-Base interactions energy: -339.879 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.090 local terms energy: -167.898933 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.871 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -484.239012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.239012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561428 (E_RNA) where: Base-Base interactions energy: -310.488 where: short stacking energy: -126.527 Base-Backbone interact. energy: 0.217 local terms energy: -174.290693 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -37.895 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -37.834 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -470.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.061344 (E_RNA) where: Base-Base interactions energy: -304.135 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.895 local terms energy: -166.031607 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -38.780 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -459.260858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.260858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344760 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.518 local terms energy: -161.308456 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -30.784 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -423.905004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.905004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.908506 (E_RNA) where: Base-Base interactions energy: -276.709 where: short stacking energy: -105.741 Base-Backbone interact. energy: 0.418 local terms energy: -147.616943 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -19.594 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -383.278533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.278533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956597 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -99.633 Base-Backbone interact. energy: 2.519 local terms energy: -133.997512 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -26.896 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -386.556444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.556444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.196399 (E_RNA) where: Base-Base interactions energy: -232.312 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.570 local terms energy: -154.313525 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -26.352 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: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -331.565709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591940 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -71.020 Base-Backbone interact. energy: 1.499 local terms energy: -138.387418 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -581.436602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743149 (E_RNA) where: Base-Base interactions energy: -384.123 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.266 local terms energy: -197.354426 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -49.447 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.533168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.533168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815802 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -146.135 Base-Backbone interact. energy: -1.829 local terms energy: -207.876882 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -45.336 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: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -508.162587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.162587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.253883 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.514 local terms energy: -181.830030 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -43.330 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -488.773074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.773074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.141774 (E_RNA) where: Base-Base interactions energy: -306.850 where: short stacking energy: -130.642 Base-Backbone interact. energy: -1.002 local terms energy: -181.289428 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -35.925 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: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -455.873964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.873964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058394 (E_RNA) where: Base-Base interactions energy: -286.795 where: short stacking energy: -128.046 Base-Backbone interact. energy: -0.008 local terms energy: -169.255804 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -42.370 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -455.623175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.623175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.038294 (E_RNA) where: Base-Base interactions energy: -301.061 where: short stacking energy: -131.202 Base-Backbone interact. energy: -1.595 local terms energy: -153.382032 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -28.751 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -424.067849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.067849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.140150 (E_RNA) where: Base-Base interactions energy: -276.086 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.512 local terms energy: -147.541716 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -29.467 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -374.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.926888 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.630 local terms energy: -144.970289 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -16.908 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -364.621119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.621119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.006939 (E_RNA) where: Base-Base interactions energy: -229.174 where: short stacking energy: -83.344 Base-Backbone interact. energy: -0.869 local terms energy: -134.963253 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -20.149 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -376.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623319 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.319 local terms energy: -122.780406 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -25.725 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -585.406042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430141 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.690 local terms energy: -193.014357 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.793 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -566.851260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123668 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -153.647 Base-Backbone interact. energy: 0.056 local terms energy: -190.335813 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.728 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: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -503.199679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.684433 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -155.609 Base-Backbone interact. energy: 0.240 local terms energy: -182.620595 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.348 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -475.680557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.680557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.986770 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.405 local terms energy: -173.621662 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -36.352 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -474.349150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.349150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.706186 (E_RNA) where: Base-Base interactions energy: -312.744 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.243 local terms energy: -161.719335 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -36.739 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -422.846681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.846681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.233104 (E_RNA) where: Base-Base interactions energy: -277.679 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.108 local terms energy: -145.445422 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -21.488 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -456.545147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.545147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.775308 (E_RNA) where: Base-Base interactions energy: -296.806 where: short stacking energy: -122.972 Base-Backbone interact. energy: 0.752 local terms energy: -160.721287 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -35.155 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -372.543579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.818694 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -93.848 Base-Backbone interact. energy: 1.591 local terms energy: -136.206590 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -16.617 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -369.107297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.006494 (E_RNA) where: Base-Base interactions energy: -236.470 where: short stacking energy: -93.866 Base-Backbone interact. energy: 0.179 local terms energy: -133.715062 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -21.018 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -374.427123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938231 (E_RNA) where: Base-Base interactions energy: -227.753 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.724 local terms energy: -146.461027 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -32.079 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -580.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202668 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -160.342 Base-Backbone interact. energy: -1.307 local terms energy: -198.715840 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -49.286 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -559.466709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896691 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.577 local terms energy: -185.791264 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -44.710 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -492.093055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139266 (E_RNA) where: Base-Base interactions energy: -318.912 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.718 local terms energy: -172.509809 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -40.362 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: 318 Temperature: 1.050000 Total energy: -475.591990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.591990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.041078 (E_RNA) where: Base-Base interactions energy: -298.602 where: short stacking energy: -128.712 Base-Backbone interact. energy: -1.332 local terms energy: -176.106992 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.826 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -489.036628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097729 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.096 local terms energy: -162.149170 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -41.431 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -446.704387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.704387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.871742 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -119.211 Base-Backbone interact. energy: 0.946 local terms energy: -172.331812 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -35.051 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -393.302224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.302224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.772378 (E_RNA) where: Base-Base interactions energy: -263.913 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.280 local terms energy: -129.578447 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -25.140 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -431.861380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.861380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.351559 (E_RNA) where: Base-Base interactions energy: -284.047 where: short stacking energy: -110.346 Base-Backbone interact. energy: 1.015 local terms energy: -149.318879 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -25.841 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -356.832716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424210 (E_RNA) where: Base-Base interactions energy: -227.193 where: short stacking energy: -93.699 Base-Backbone interact. energy: -0.709 local terms energy: -129.522351 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -22.661 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -373.308715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.308715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581251 (E_RNA) where: Base-Base interactions energy: -248.684 where: short stacking energy: -100.123 Base-Backbone interact. energy: 2.927 local terms energy: -127.824601 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -23.230 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -577.234873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555451 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.373 local terms energy: -171.485198 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -38.221 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -581.600214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631860 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.528 local terms energy: -193.251570 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -47.298 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: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -508.258588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536980 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.388 local terms energy: -173.984886 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -40.855 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -481.508189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.508189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.688023 (E_RNA) where: Base-Base interactions energy: -311.053 where: short stacking energy: -134.630 Base-Backbone interact. energy: -1.200 local terms energy: -169.434739 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -38.193 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -488.024713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.173918 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -126.862 Base-Backbone interact. energy: 0.016 local terms energy: -178.118168 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -36.366 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -450.390368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.390368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.551944 (E_RNA) where: Base-Base interactions energy: -287.746 where: short stacking energy: -120.322 Base-Backbone interact. energy: -0.141 local terms energy: -162.665167 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -32.065 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: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -386.740258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.050781 (E_RNA) where: Base-Base interactions energy: -230.907 where: short stacking energy: -92.142 Base-Backbone interact. energy: -1.227 local terms energy: -154.916625 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -16.270 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -395.747668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.747668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.849843 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -110.500 Base-Backbone interact. energy: 0.340 local terms energy: -149.309761 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -18.468 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -414.663636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.663636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.839485 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.756 local terms energy: -150.786497 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -26.881 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -350.900918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.900918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.962737 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -100.253 Base-Backbone interact. energy: 1.127 local terms energy: -117.020433 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -21.583 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -582.141386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363988 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -162.075 Base-Backbone interact. energy: 1.802 local terms energy: -195.551714 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -51.951 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -555.904815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.904815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037106 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.913 local terms energy: -171.568658 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -37.335 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -512.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518971 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -136.151 Base-Backbone interact. energy: 0.202 local terms energy: -196.925371 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -44.035 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -474.465939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.465939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.637588 (E_RNA) where: Base-Base interactions energy: -303.749 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.764 local terms energy: -170.124432 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.988 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -502.332821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.332821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.592995 (E_RNA) where: Base-Base interactions energy: -326.925 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.059 local terms energy: -175.608975 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -43.598 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -468.119008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.119008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.680749 (E_RNA) where: Base-Base interactions energy: -299.735 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.444 local terms energy: -168.501943 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -37.116 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -382.952752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.952752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.005611 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -106.275 Base-Backbone interact. energy: -1.857 local terms energy: -138.321133 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -23.746 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -364.462160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.462160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.397523 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -102.492 Base-Backbone interact. energy: -0.834 local terms energy: -131.319873 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.531 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -382.560384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.560384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.786414 (E_RNA) where: Base-Base interactions energy: -236.138 where: short stacking energy: -100.465 Base-Backbone interact. energy: -0.665 local terms energy: -145.983819 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -20.626 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: 320 Temperature: 1.350000 Total energy: -349.935525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.935525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.119826 (E_RNA) where: Base-Base interactions energy: -220.507 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.288 local terms energy: -129.325214 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -22.330 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -574.072482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280023 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.289 local terms energy: -181.870259 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.223 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -554.058049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.265770 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -149.001 Base-Backbone interact. energy: 0.909 local terms energy: -188.805286 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -41.268 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -512.167378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468335 (E_RNA) where: Base-Base interactions energy: -340.403 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.202 local terms energy: -171.863678 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -47.557 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -491.593537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.724212 (E_RNA) where: Base-Base interactions energy: -310.809 where: short stacking energy: -133.997 Base-Backbone interact. energy: -1.116 local terms energy: -179.798854 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -43.956 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -476.530692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.817724 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -125.209 Base-Backbone interact. energy: -0.556 local terms energy: -168.631515 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -39.744 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -478.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529641 (E_RNA) where: Base-Base interactions energy: -311.220 where: short stacking energy: -116.889 Base-Backbone interact. energy: -1.298 local terms energy: -166.011580 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -33.827 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -385.458003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685638 (E_RNA) where: Base-Base interactions energy: -241.818 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.823 local terms energy: -143.044612 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -27.102 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: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -396.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.337363 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -101.691 Base-Backbone interact. energy: -1.018 local terms energy: -143.884026 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -22.198 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -369.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540378 (E_RNA) where: Base-Base interactions energy: -226.383 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.500 local terms energy: -142.657276 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -17.023 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -351.195293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.195293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.725690 (E_RNA) where: Base-Base interactions energy: -219.528 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.264 local terms energy: -131.933230 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -22.074 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -568.970584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074299 (E_RNA) where: Base-Base interactions energy: -373.364 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.142 local terms energy: -195.568173 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -41.053 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -570.850014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934027 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.228 local terms energy: -191.540542 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -52.577 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: 322 Temperature: 1.000000 Total energy: -482.185277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.185277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.269509 (E_RNA) where: Base-Base interactions energy: -305.497 where: short stacking energy: -129.308 Base-Backbone interact. energy: 0.632 local terms energy: -177.404543 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -34.656 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -475.052750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.052750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.146357 (E_RNA) where: Base-Base interactions energy: -316.340 where: short stacking energy: -137.946 Base-Backbone interact. energy: 0.385 local terms energy: -159.192020 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -42.777 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -495.719412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.719412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.150253 (E_RNA) where: Base-Base interactions energy: -326.416 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.447 local terms energy: -169.286448 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -39.649 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: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -449.969355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.969355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.232951 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.329 local terms energy: -156.349695 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -25.611 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -432.016861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.252161 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -96.783 Base-Backbone interact. energy: 0.138 local terms energy: -146.921566 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -22.155 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: 322 Temperature: 1.250000 Total energy: -373.066713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.066713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.315758 (E_RNA) where: Base-Base interactions energy: -237.015 where: short stacking energy: -98.115 Base-Backbone interact. energy: -1.042 local terms energy: -135.258865 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -16.754 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -366.741479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.741479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012495 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -94.128 Base-Backbone interact. energy: -1.052 local terms energy: -149.778669 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -26.389 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -363.825741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.997387 (E_RNA) where: Base-Base interactions energy: -237.792 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.128 local terms energy: -126.077499 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -28.709 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -586.558748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654054 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -151.134 Base-Backbone interact. energy: 0.656 local terms energy: -204.142853 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -53.071 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -567.223795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.442709 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.162 local terms energy: -191.033310 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.931 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -496.213912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.437747 (E_RNA) where: Base-Base interactions energy: -312.149 where: short stacking energy: -137.477 Base-Backbone interact. energy: -2.694 local terms energy: -181.594016 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -43.561 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -488.913133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.931861 (E_RNA) where: Base-Base interactions energy: -318.389 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.051 local terms energy: -170.491493 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -41.039 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -484.956209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.956209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.150642 (E_RNA) where: Base-Base interactions energy: -313.990 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.189 local terms energy: -170.971282 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.010 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -435.748665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.748665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.043151 (E_RNA) where: Base-Base interactions energy: -282.775 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.308 local terms energy: -152.960196 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -35.697 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: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -432.265386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.265386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.586036 (E_RNA) where: Base-Base interactions energy: -290.517 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.436 local terms energy: -141.632779 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -29.042 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -374.750100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.750100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.803785 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.220 local terms energy: -143.261500 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -22.281 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -363.338660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.338660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.858004 (E_RNA) where: Base-Base interactions energy: -234.726 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.390 local terms energy: -128.741679 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -19.287 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -350.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.429397 (E_RNA) where: Base-Base interactions energy: -226.915 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.259 local terms energy: -123.255065 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -24.750 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -583.394008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.623006 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -155.185 Base-Backbone interact. energy: -1.586 local terms energy: -194.615083 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -48.643 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -555.190743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192427 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -147.856 Base-Backbone interact. energy: -2.106 local terms energy: -185.816661 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -48.823 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -504.533278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.574438 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -142.873 Base-Backbone interact. energy: 5.325 local terms energy: -185.151192 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -40.977 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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -493.092646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.092646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.146918 (E_RNA) where: Base-Base interactions energy: -335.951 where: short stacking energy: -115.002 Base-Backbone interact. energy: 0.529 local terms energy: -157.725239 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -31.993 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -459.819032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.819032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.140779 (E_RNA) where: Base-Base interactions energy: -289.614 where: short stacking energy: -115.733 Base-Backbone interact. energy: -2.036 local terms energy: -168.490417 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -27.467 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -447.376140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.376140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779903 (E_RNA) where: Base-Base interactions energy: -283.671 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.666 local terms energy: -163.443045 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -41.794 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -438.238206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.238206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.604563 (E_RNA) where: Base-Base interactions energy: -289.338 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.495 local terms energy: -148.771289 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.588 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: 324 Temperature: 1.250000 Total energy: -364.442712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.442712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958187 (E_RNA) where: Base-Base interactions energy: -226.876 where: short stacking energy: -93.091 Base-Backbone interact. energy: -1.276 local terms energy: -136.806287 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -19.035 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -409.983373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.983373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.328779 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.727 local terms energy: -149.512177 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -28.622 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -354.161385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.161385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.239630 (E_RNA) where: Base-Base interactions energy: -216.324 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.307 local terms energy: -137.608502 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -23.664 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -588.000375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091337 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.756 local terms energy: -196.132766 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -49.308 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: 325 Temperature: 0.950000 Total energy: -560.411829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421858 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.519 local terms energy: -189.581512 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -519.140953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.140953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.446166 (E_RNA) where: Base-Base interactions energy: -331.608 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.056 local terms energy: -187.782151 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -42.750 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -503.534314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.534314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756150 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.459 local terms energy: -163.308622 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -37.023 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -483.190082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.190082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.388054 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -128.763 Base-Backbone interact. energy: -2.136 local terms energy: -178.751436 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -40.672 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: 325 Temperature: 1.150000 Total energy: -470.987292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136949 (E_RNA) where: Base-Base interactions energy: -303.910 where: short stacking energy: -132.664 Base-Backbone interact. energy: 1.217 local terms energy: -168.443629 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -35.433 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -434.857400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.857400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.531396 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -114.183 Base-Backbone interact. energy: 1.510 local terms energy: -162.569704 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -35.627 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -420.503028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.503028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.634329 (E_RNA) where: Base-Base interactions energy: -281.400 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.090 local terms energy: -139.145113 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -32.678 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -373.187517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.672598 (E_RNA) where: Base-Base interactions energy: -247.168 where: short stacking energy: -91.603 Base-Backbone interact. energy: 4.393 local terms energy: -130.896897 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -21.309 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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -338.993161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.157962 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -88.635 Base-Backbone interact. energy: -1.284 local terms energy: -118.724895 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -15.759 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -586.570553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742221 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.538 local terms energy: -201.712576 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -54.813 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -564.124577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434629 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.783 local terms energy: -191.287087 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.499 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -526.228172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.228172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.609143 (E_RNA) where: Base-Base interactions energy: -340.651 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.036 local terms energy: -185.922422 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -55.573 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -489.121302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.121302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.170830 (E_RNA) where: Base-Base interactions energy: -327.360 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.613 local terms energy: -161.197985 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -32.019 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: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -472.588547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.588547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.672674 (E_RNA) where: Base-Base interactions energy: -301.908 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.499 local terms energy: -170.265545 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -39.281 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -451.791204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.791204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938729 (E_RNA) where: Base-Base interactions energy: -297.630 where: short stacking energy: -117.448 Base-Backbone interact. energy: 0.459 local terms energy: -154.767591 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -32.145 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -439.686750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.686750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.827099 (E_RNA) where: Base-Base interactions energy: -278.928 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.051 local terms energy: -160.848462 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -35.822 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: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -433.222058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.222058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.727641 (E_RNA) where: Base-Base interactions energy: -270.753 where: short stacking energy: -122.349 Base-Backbone interact. energy: 0.051 local terms energy: -163.025770 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -42.100 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -352.781369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.781369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.805425 (E_RNA) where: Base-Base interactions energy: -233.189 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.136 local terms energy: -119.479788 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -12.051 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -366.338038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.338038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836959 (E_RNA) where: Base-Base interactions energy: -233.760 where: short stacking energy: -109.757 Base-Backbone interact. energy: -1.588 local terms energy: -131.489192 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -34.100 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -584.864615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953629 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -149.429 Base-Backbone interact. energy: -1.141 local terms energy: -205.490957 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.427 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -558.003857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.003857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.118404 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.575 local terms energy: -178.348760 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -46.666 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -521.468881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.468881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612070 (E_RNA) where: Base-Base interactions energy: -333.019 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.456 local terms energy: -188.137335 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -44.846 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: 327 Temperature: 1.050000 Total energy: -490.445382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.846355 (E_RNA) where: Base-Base interactions energy: -318.347 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.388 local terms energy: -172.110766 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -41.013 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -469.314990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.314990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.515925 (E_RNA) where: Base-Base interactions energy: -312.634 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.489 local terms energy: -156.392790 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -31.476 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -464.009885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.009885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.170025 (E_RNA) where: Base-Base interactions energy: -303.106 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.340 local terms energy: -160.723963 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -35.060 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -443.206885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.206885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.322630 (E_RNA) where: Base-Base interactions energy: -288.688 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.192 local terms energy: -154.441982 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -40.150 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -389.430144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.430144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846675 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.242 local terms energy: -149.324760 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -24.271 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -358.642581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.642581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.821561 (E_RNA) where: Base-Base interactions energy: -219.556 where: short stacking energy: -89.117 Base-Backbone interact. energy: 2.519 local terms energy: -141.783844 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -19.988 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: 327 Temperature: 1.350000 Total energy: -361.487966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.487966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.683694 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.530 local terms energy: -127.646560 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -20.104 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -586.248075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.248075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370085 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.292 local terms energy: -188.113086 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -50.766 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -541.868000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.868000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.033248 (E_RNA) where: Base-Base interactions energy: -343.996 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.600 local terms energy: -197.437843 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -48.384 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -498.042113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336296 (E_RNA) where: Base-Base interactions energy: -318.656 where: short stacking energy: -139.007 Base-Backbone interact. energy: 1.267 local terms energy: -180.946941 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -45.732 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -490.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.454239 (E_RNA) where: Base-Base interactions energy: -318.110 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.073 local terms energy: -172.271984 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -42.530 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: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -453.893763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327285 (E_RNA) where: Base-Base interactions energy: -289.828 where: short stacking energy: -127.973 Base-Backbone interact. energy: 0.320 local terms energy: -164.819907 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -35.947 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -443.882775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.882775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.033255 (E_RNA) where: Base-Base interactions energy: -295.782 where: short stacking energy: -128.966 Base-Backbone interact. energy: -1.086 local terms energy: -147.165066 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -34.717 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -442.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.845612 (E_RNA) where: Base-Base interactions energy: -286.129 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.135 local terms energy: -156.581788 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -40.081 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -382.191004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.191004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365542 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.705 local terms energy: -141.100632 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -26.422 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -372.433385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.433385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644864 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -98.248 Base-Backbone interact. energy: 1.278 local terms energy: -148.799168 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -23.446 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -351.845886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049578 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -88.424 Base-Backbone interact. energy: 0.072 local terms energy: -138.248078 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -19.979 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -573.305073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371573 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.187 local terms energy: -189.158217 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -43.841 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -543.834464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.897542 (E_RNA) where: Base-Base interactions energy: -347.261 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.148 local terms energy: -196.488450 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -47.451 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -488.125463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.270532 (E_RNA) where: Base-Base interactions energy: -323.485 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.314 local terms energy: -164.470877 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -33.844 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: 329 Temperature: 1.050000 Total energy: -479.036464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.036464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.382342 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.305 local terms energy: -171.584877 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -37.295 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -482.826122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103841 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -125.939 Base-Backbone interact. energy: -1.712 local terms energy: -177.288757 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -43.884 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -447.689305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.689305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.773767 (E_RNA) where: Base-Base interactions energy: -290.206 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.392 local terms energy: -157.176610 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.821 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -400.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.198200 (E_RNA) where: Base-Base interactions energy: -242.663 where: short stacking energy: -104.744 Base-Backbone interact. energy: 1.042 local terms energy: -159.577108 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -30.594 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -405.617927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.617927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.773016 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -111.432 Base-Backbone interact. energy: 1.204 local terms energy: -155.327422 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -31.614 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -355.922567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.922567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.327074 (E_RNA) where: Base-Base interactions energy: -229.866 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.599 local terms energy: -124.861517 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -18.104 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -336.482332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.482332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.746760 (E_RNA) where: Base-Base interactions energy: -207.197 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.191 local terms energy: -129.359000 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -16.348 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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -586.901090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961939 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.359 local terms energy: -187.641094 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.053 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: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -567.897243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.044199 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -166.557 Base-Backbone interact. energy: 0.049 local terms energy: -187.145985 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -48.468 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -488.658188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.658188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722819 (E_RNA) where: Base-Base interactions energy: -313.391 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.911 local terms energy: -174.420934 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -42.085 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -486.905186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993980 (E_RNA) where: Base-Base interactions energy: -319.570 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.416 local terms energy: -167.008421 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -31.774 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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -459.268099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.268099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.673002 (E_RNA) where: Base-Base interactions energy: -302.782 where: short stacking energy: -129.056 Base-Backbone interact. energy: -1.219 local terms energy: -155.672227 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.617 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: 330 Temperature: 1.150000 Total energy: -453.125562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.125562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243058 (E_RNA) where: Base-Base interactions energy: -290.302 where: short stacking energy: -119.322 Base-Backbone interact. energy: -1.702 local terms energy: -161.238888 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -33.150 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -434.776587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.776587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.903706 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -118.600 Base-Backbone interact. energy: 0.936 local terms energy: -153.592167 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -34.511 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -418.243756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.508768 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -114.587 Base-Backbone interact. energy: -0.035 local terms energy: -150.479497 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -22.871 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -372.740211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.333275 (E_RNA) where: Base-Base interactions energy: -239.415 where: short stacking energy: -92.557 Base-Backbone interact. energy: 2.862 local terms energy: -136.780359 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -25.603 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: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -357.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.259988 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.365 local terms energy: -141.416829 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -24.080 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: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -579.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.261935 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -153.426 Base-Backbone interact. energy: 2.215 local terms energy: -191.900559 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -45.939 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: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -569.618454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900222 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -163.536 Base-Backbone interact. energy: 0.286 local terms energy: -182.233854 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.009 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -499.882308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.025259 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -128.499 Base-Backbone interact. energy: -1.325 local terms energy: -174.160507 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -34.982 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -488.607652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641653 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -146.523 Base-Backbone interact. energy: 0.073 local terms energy: -159.303659 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -37.565 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -480.231415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.231415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.442523 (E_RNA) where: Base-Base interactions energy: -316.401 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.144 local terms energy: -163.897509 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -42.201 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -461.115033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.115033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404717 (E_RNA) where: Base-Base interactions energy: -302.967 where: short stacking energy: -137.530 Base-Backbone interact. energy: 0.124 local terms energy: -158.562168 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -43.938 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -439.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.558520 (E_RNA) where: Base-Base interactions energy: -278.231 where: short stacking energy: -121.904 Base-Backbone interact. energy: 1.416 local terms energy: -162.743590 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -35.711 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -396.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508339 (E_RNA) where: Base-Base interactions energy: -243.166 where: short stacking energy: -96.441 Base-Backbone interact. energy: 1.086 local terms energy: -154.428199 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -23.401 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -397.355967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695226 (E_RNA) where: Base-Base interactions energy: -251.633 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.775 local terms energy: -145.287054 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -26.754 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -361.369498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.461276 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.384 local terms energy: -138.958114 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -22.029 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -572.874672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.874672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253566 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -144.619 Base-Backbone interact. energy: 0.002 local terms energy: -189.924670 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -40.975 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -556.111167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312599 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.558 local terms energy: -186.211775 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -46.499 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -515.231076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.231076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558486 (E_RNA) where: Base-Base interactions energy: -336.451 where: short stacking energy: -148.780 Base-Backbone interact. energy: -1.553 local terms energy: -177.553756 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -45.184 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -502.584264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.584264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.707638 (E_RNA) where: Base-Base interactions energy: -346.349 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.323 local terms energy: -156.036131 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -39.454 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -468.292408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.292408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.896148 (E_RNA) where: Base-Base interactions energy: -308.611 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.379 local terms energy: -159.906223 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -35.090 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -464.565462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.769278 (E_RNA) where: Base-Base interactions energy: -300.329 where: short stacking energy: -126.756 Base-Backbone interact. energy: 1.697 local terms energy: -166.138035 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -39.790 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: 332 Temperature: 1.200000 Total energy: -434.919011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.919011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.066048 (E_RNA) where: Base-Base interactions energy: -288.367 where: short stacking energy: -119.229 Base-Backbone interact. energy: 0.794 local terms energy: -147.493616 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -41.352 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -384.436910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.436910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.778762 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.637 local terms energy: -144.214699 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -21.065 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -406.754017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.754017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.047100 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.718 local terms energy: -147.801031 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -27.718 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -351.924760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.924760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.876451 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -90.773 Base-Backbone interact. energy: 1.804 local terms energy: -143.540663 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -587.649364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740903 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -147.691 Base-Backbone interact. energy: 0.832 local terms energy: -191.647154 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -42.378 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -558.167633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.167633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248133 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.244 local terms energy: -198.073158 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -53.151 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -516.028937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.028937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094077 (E_RNA) where: Base-Base interactions energy: -335.837 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.221 local terms energy: -180.036400 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -45.037 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -524.753588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850003 (E_RNA) where: Base-Base interactions energy: -361.143 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.273 local terms energy: -163.433996 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -41.860 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -458.065894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.065894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.641401 (E_RNA) where: Base-Base interactions energy: -285.921 where: short stacking energy: -127.164 Base-Backbone interact. energy: -0.184 local terms energy: -172.535929 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -34.679 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -467.706644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.706644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.830425 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -121.897 Base-Backbone interact. energy: 0.086 local terms energy: -161.176949 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -31.062 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -433.444027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.444027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.567628 (E_RNA) where: Base-Base interactions energy: -274.119 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.436 local terms energy: -159.013313 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -36.944 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -414.247130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.247130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.723854 (E_RNA) where: Base-Base interactions energy: -277.861 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.121 local terms energy: -136.741763 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -31.919 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -367.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.587531 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.236 local terms energy: -139.529864 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -26.034 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -348.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.546335 (E_RNA) where: Base-Base interactions energy: -222.606 where: short stacking energy: -86.137 Base-Backbone interact. energy: 2.806 local terms energy: -128.746360 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -20.389 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -567.273486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600346 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -150.767 Base-Backbone interact. energy: 0.019 local terms energy: -194.335328 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -49.766 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -567.851181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851181 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.152 local terms energy: -179.226451 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -552.262272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554478 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -142.303 Base-Backbone interact. energy: 0.227 local terms energy: -176.123446 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -42.446 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -496.077315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.164584 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.185 local terms energy: -175.214976 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -46.873 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -470.480996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.560350 (E_RNA) where: Base-Base interactions energy: -313.775 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.078 local terms energy: -156.707386 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -38.902 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -467.761400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.967109 (E_RNA) where: Base-Base interactions energy: -304.208 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.493 local terms energy: -163.266126 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -39.506 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: 334 Temperature: 1.200000 Total energy: -398.027368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.027368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.134215 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -97.753 Base-Backbone interact. energy: -1.132 local terms energy: -148.704094 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -26.602 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -425.325855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.325855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507996 (E_RNA) where: Base-Base interactions energy: -274.214 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.333 local terms energy: -150.961419 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -33.604 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -366.969836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.969836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131215 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -90.442 Base-Backbone interact. energy: 1.266 local terms energy: -140.842676 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -20.087 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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -347.404284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.755603 (E_RNA) where: Base-Base interactions energy: -223.738 where: short stacking energy: -89.893 Base-Backbone interact. energy: 0.468 local terms energy: -124.485399 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -12.990 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -580.946290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176060 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.836 local terms energy: -193.731030 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -56.769 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -578.795985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.795985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911943 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -146.318 Base-Backbone interact. energy: -1.489 local terms energy: -192.668160 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -44.523 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: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -549.418261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633835 (E_RNA) where: Base-Base interactions energy: -374.620 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.102 local terms energy: -174.911059 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -43.410 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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -478.346851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.346851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.816550 (E_RNA) where: Base-Base interactions energy: -313.312 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.679 local terms energy: -164.825595 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -40.946 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -488.936151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.111827 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.275 local terms energy: -174.911521 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -43.466 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: 335 Temperature: 1.150000 Total energy: -434.448655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.616341 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.285 local terms energy: -157.110979 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -32.661 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -422.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.434354 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.158 local terms energy: -155.069965 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -33.382 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -413.240634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.240634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.970032 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.739 local terms energy: -150.844485 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -30.136 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -365.109717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.109717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.425809 (E_RNA) where: Base-Base interactions energy: -229.552 where: short stacking energy: -99.069 Base-Backbone interact. energy: 0.872 local terms energy: -136.745439 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -20.692 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -348.701582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.701582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.297728 (E_RNA) where: Base-Base interactions energy: -221.653 where: short stacking energy: -87.195 Base-Backbone interact. energy: -0.446 local terms energy: -127.199056 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -15.098 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -578.684126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.069763 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.911 local terms energy: -190.125778 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -50.529 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -577.268528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.524235 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -147.661 Base-Backbone interact. energy: -1.266 local terms energy: -190.919046 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -44.297 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -534.795357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.795357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174615 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -149.039 Base-Backbone interact. energy: -1.237 local terms energy: -177.883798 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.662 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -477.359106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653520 (E_RNA) where: Base-Base interactions energy: -312.615 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.708 local terms energy: -164.330835 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -41.209 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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -484.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538494 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.725 local terms energy: -174.786166 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -39.126 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -451.925071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.925071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058153 (E_RNA) where: Base-Base interactions energy: -292.845 where: short stacking energy: -121.185 Base-Backbone interact. energy: 0.053 local terms energy: -159.266215 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -33.520 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -402.223311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.223311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.441769 (E_RNA) where: Base-Base interactions energy: -250.007 where: short stacking energy: -103.541 Base-Backbone interact. energy: -1.877 local terms energy: -150.558048 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -26.112 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -409.696630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.696630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.083752 (E_RNA) where: Base-Base interactions energy: -267.652 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.320 local terms energy: -142.111607 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -26.582 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -367.987874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.987874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347380 (E_RNA) where: Base-Base interactions energy: -227.087 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.500 local terms energy: -140.759998 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -28.713 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -361.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.339698 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.511 local terms energy: -137.544937 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -17.889 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -570.880459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000132 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.643 local terms energy: -185.121202 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -45.995 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -559.559900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.750323 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.473 local terms energy: -185.724630 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -43.751 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -545.640214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.640214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831261 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.143 local terms energy: -191.762287 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -43.491 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -483.237822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.447360 (E_RNA) where: Base-Base interactions energy: -310.046 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.172 local terms energy: -173.229869 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -43.794 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -472.414232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.414232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641950 (E_RNA) where: Base-Base interactions energy: -305.563 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.367 local terms energy: -166.712295 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -37.712 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -393.120579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.120579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.878739 (E_RNA) where: Base-Base interactions energy: -252.442 where: short stacking energy: -102.753 Base-Backbone interact. energy: 0.079 local terms energy: -141.515748 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -24.639 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -384.154546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.154546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.303359 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -90.129 Base-Backbone interact. energy: -1.011 local terms energy: -127.697989 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -16.208 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -384.422167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.422167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.649346 (E_RNA) where: Base-Base interactions energy: -242.690 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.465 local terms energy: -141.494825 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -22.594 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -370.090979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.090979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.523176 (E_RNA) where: Base-Base interactions energy: -219.819 where: short stacking energy: -83.859 Base-Backbone interact. energy: 1.193 local terms energy: -151.897040 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -25.285 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -337.386503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.386503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.593563 (E_RNA) where: Base-Base interactions energy: -228.739 where: short stacking energy: -92.599 Base-Backbone interact. energy: 0.442 local terms energy: -109.295817 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -16.986 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: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -581.773729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.820082 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -168.503 Base-Backbone interact. energy: 0.845 local terms energy: -188.042472 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -47.482 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: 338 Temperature: 0.950000 Total energy: -580.269942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.675311 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.189 local terms energy: -198.699698 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -45.693 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -490.866636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.866636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061697 (E_RNA) where: Base-Base interactions energy: -319.694 where: short stacking energy: -140.201 Base-Backbone interact. energy: 1.015 local terms energy: -172.382197 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -43.557 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -519.082412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.082412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315164 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -141.715 Base-Backbone interact. energy: 1.080 local terms energy: -176.417877 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -41.025 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -480.670787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.670787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.842770 (E_RNA) where: Base-Base interactions energy: -308.825 where: short stacking energy: -130.194 Base-Backbone interact. energy: 0.118 local terms energy: -172.136470 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -34.815 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -396.354984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429669 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -113.597 Base-Backbone interact. energy: 1.030 local terms energy: -163.462597 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -35.415 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -397.273942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.273942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673909 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -115.723 Base-Backbone interact. energy: 1.900 local terms energy: -144.496056 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -29.083 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -381.783958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.783958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.803406 (E_RNA) where: Base-Base interactions energy: -255.444 where: short stacking energy: -107.659 Base-Backbone interact. energy: -0.688 local terms energy: -125.672299 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -27.909 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -377.044849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.044849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.269095 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -105.769 Base-Backbone interact. energy: 0.053 local terms energy: -146.798142 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -27.376 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -374.570176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969280 (E_RNA) where: Base-Base interactions energy: -224.904 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.119 local terms energy: -149.946638 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -35.237 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -582.313855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367930 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.548 local terms energy: -190.783230 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -45.725 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -549.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812632 (E_RNA) where: Base-Base interactions energy: -364.138 where: short stacking energy: -153.243 Base-Backbone interact. energy: 0.275 local terms energy: -185.949833 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -49.875 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -521.608136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.608136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.683380 (E_RNA) where: Base-Base interactions energy: -327.926 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.383 local terms energy: -193.374152 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -47.543 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -542.504658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.504658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.664873 (E_RNA) where: Base-Base interactions energy: -354.708 where: short stacking energy: -145.602 Base-Backbone interact. energy: -1.762 local terms energy: -186.194754 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -484.932628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.954054 (E_RNA) where: Base-Base interactions energy: -319.913 where: short stacking energy: -134.940 Base-Backbone interact. energy: 0.770 local terms energy: -165.810814 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -38.040 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: 339 Temperature: 1.150000 Total energy: -398.441808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.246174 (E_RNA) where: Base-Base interactions energy: -235.912 where: short stacking energy: -102.422 Base-Backbone interact. energy: -1.225 local terms energy: -162.108970 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -26.070 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: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -394.461185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.461185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.774827 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -92.940 Base-Backbone interact. energy: 2.337 local terms energy: -158.360852 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -22.424 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -386.593707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.717080 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.585 local terms energy: -145.021294 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -24.474 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -371.346051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.346051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.690029 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.458 local terms energy: -136.904865 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -25.118 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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -351.350764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.350764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.620920 (E_RNA) where: Base-Base interactions energy: -220.627 where: short stacking energy: -88.739 Base-Backbone interact. energy: -1.386 local terms energy: -129.607796 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -22.541 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -587.718777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910169 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.213 local terms energy: -195.420440 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -47.015 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -550.001328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.397406 (E_RNA) where: Base-Base interactions energy: -372.486 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.164 local terms energy: -177.747356 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.812 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: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -539.823180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275587 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.264 local terms energy: -172.519900 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -41.026 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -502.609552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.609552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.680451 (E_RNA) where: Base-Base interactions energy: -341.815 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.641 local terms energy: -160.225023 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -45.235 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -469.206255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352022 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.576 local terms energy: -163.856225 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -35.754 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: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -395.093950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150100 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -109.346 Base-Backbone interact. energy: -1.634 local terms energy: -144.865689 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -21.605 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -412.372737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.372737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.480065 (E_RNA) where: Base-Base interactions energy: -275.501 where: short stacking energy: -103.458 Base-Backbone interact. energy: -2.116 local terms energy: -134.863287 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -24.801 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -388.946474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.946474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089995 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -100.239 Base-Backbone interact. energy: -1.987 local terms energy: -127.574975 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -28.806 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -373.862610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.862610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.002477 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -99.975 Base-Backbone interact. energy: 0.193 local terms energy: -140.261619 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -22.681 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -383.985584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.985584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137793 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -106.276 Base-Backbone interact. energy: 1.998 local terms energy: -129.771123 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -19.615 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -574.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863141 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.089 local terms energy: -186.795227 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -54.486 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: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -559.624746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.624746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680337 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.038 local terms energy: -175.959586 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -44.773 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: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -538.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.888274 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -144.420 Base-Backbone interact. energy: 0.668 local terms energy: -178.476869 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -44.208 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: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -503.362234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.362234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449735 (E_RNA) where: Base-Base interactions energy: -325.125 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.303 local terms energy: -178.021906 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -38.607 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -480.555847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.555847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.653012 (E_RNA) where: Base-Base interactions energy: -313.917 where: short stacking energy: -130.722 Base-Backbone interact. energy: 0.128 local terms energy: -166.864245 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -41.945 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -459.496201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.067487 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.076 local terms energy: -157.129873 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -39.012 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -376.981104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.139953 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.872 local terms energy: -155.762530 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -17.173 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -365.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195923 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.385 local terms energy: -141.504077 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -19.509 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: 341 Temperature: 1.300000 Total energy: -372.591969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.591969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.727435 (E_RNA) where: Base-Base interactions energy: -227.012 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.851 local terms energy: -144.864104 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -17.764 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -343.834778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.834778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989294 (E_RNA) where: Base-Base interactions energy: -225.703 where: short stacking energy: -93.103 Base-Backbone interact. energy: 2.138 local terms energy: -120.424242 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -19.845 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -568.612846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897970 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -142.269 Base-Backbone interact. energy: -3.801 local terms energy: -184.595906 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -45.228 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -566.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056343 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.225 local terms energy: -186.178466 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -45.028 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: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -514.965260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.965260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.190803 (E_RNA) where: Base-Base interactions energy: -336.220 where: short stacking energy: -152.165 Base-Backbone interact. energy: 0.577 local terms energy: -179.547938 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.382 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -514.467171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.467171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.249239 (E_RNA) where: Base-Base interactions energy: -342.839 where: short stacking energy: -137.466 Base-Backbone interact. energy: 0.393 local terms energy: -172.803170 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -40.554 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: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -482.890507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.890507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.921896 (E_RNA) where: Base-Base interactions energy: -319.724 where: short stacking energy: -125.493 Base-Backbone interact. energy: -0.389 local terms energy: -162.808517 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.938 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -461.579558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.579558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677581 (E_RNA) where: Base-Base interactions energy: -304.044 where: short stacking energy: -122.049 Base-Backbone interact. energy: 0.527 local terms energy: -158.160019 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -37.305 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -407.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.113677 (E_RNA) where: Base-Base interactions energy: -247.253 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.565 local terms energy: -160.295516 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -31.780 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -370.446238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.446238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.320124 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.351 local terms energy: -128.323534 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -25.673 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: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -360.590803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.590803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.566287 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -93.527 Base-Backbone interact. energy: -1.250 local terms energy: -136.242814 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -21.528 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -346.860210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.860210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.137770 (E_RNA) where: Base-Base interactions energy: -222.223 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.243 local terms energy: -124.672309 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -22.362 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -574.033566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286184 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.474 local terms energy: -183.596689 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -39.864 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -557.065242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.065242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.147383 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -142.014 Base-Backbone interact. energy: 1.411 local terms energy: -190.510541 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -46.502 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -496.898663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.898663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.212794 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.174 local terms energy: -178.136763 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -45.690 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -534.223679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.346035 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.511 local terms energy: -188.045460 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -42.372 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -451.783336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.783336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.808461 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.384 local terms energy: -159.011187 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -32.903 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -469.419456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.419456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664512 (E_RNA) where: Base-Base interactions energy: -297.179 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.826 local terms energy: -171.659908 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -39.385 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -386.688992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.688992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.204726 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -107.898 Base-Backbone interact. energy: 0.174 local terms energy: -149.445176 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -30.649 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -365.425778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.425778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525167 (E_RNA) where: Base-Base interactions energy: -231.059 where: short stacking energy: -90.841 Base-Backbone interact. energy: 2.320 local terms energy: -136.786651 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -18.685 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -359.909661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.923505 (E_RNA) where: Base-Base interactions energy: -242.760 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.853 local terms energy: -116.311136 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -16.349 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -366.397891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.397891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.943658 (E_RNA) where: Base-Base interactions energy: -226.720 where: short stacking energy: -92.643 Base-Backbone interact. energy: 0.226 local terms energy: -140.450327 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -21.593 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -587.891020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105769 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.552 local terms energy: -190.469287 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -45.755 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -549.894687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.221949 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.484 local terms energy: -183.227704 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -43.290 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -539.004407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.004407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446418 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -148.738 Base-Backbone interact. energy: 2.591 local terms energy: -184.926965 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -39.745 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -475.900391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.940722 (E_RNA) where: Base-Base interactions energy: -306.910 where: short stacking energy: -136.930 Base-Backbone interact. energy: -1.036 local terms energy: -167.994255 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -39.000 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -455.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116307 (E_RNA) where: Base-Base interactions energy: -287.988 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.672 local terms energy: -167.455658 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -37.864 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -450.282854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.282854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.407893 (E_RNA) where: Base-Base interactions energy: -278.789 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.168 local terms energy: -171.451455 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -40.482 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -401.797855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.797855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.199932 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -104.310 Base-Backbone interact. energy: -1.109 local terms energy: -168.896552 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -34.288 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -367.234552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.234552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.454080 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -99.135 Base-Backbone interact. energy: -1.237 local terms energy: -133.193358 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -16.825 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -360.781781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.781781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.097219 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -88.260 Base-Backbone interact. energy: 0.788 local terms energy: -139.151894 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -20.656 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -380.955336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.955336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474837 (E_RNA) where: Base-Base interactions energy: -241.208 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.449 local terms energy: -139.817137 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -20.662 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -585.517527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659255 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.537 local terms energy: -195.026765 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -46.940 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -567.429455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001524 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.562 local terms energy: -186.578938 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -52.177 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -536.941625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111024 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.264 local terms energy: -179.247176 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -44.255 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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -484.460382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.545196 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.113 local terms energy: -171.939856 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.562 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -446.091988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.091988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.680722 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.574 local terms energy: -162.950374 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -33.867 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -461.815217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.915279 (E_RNA) where: Base-Base interactions energy: -295.007 where: short stacking energy: -128.381 Base-Backbone interact. energy: 0.405 local terms energy: -167.312968 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -41.024 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: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -397.327497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.552413 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -106.823 Base-Backbone interact. energy: -2.905 local terms energy: -153.048715 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -26.348 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -365.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.320565 (E_RNA) where: Base-Base interactions energy: -229.454 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.861 local terms energy: -136.004965 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -19.235 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -374.057395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.211672 (E_RNA) where: Base-Base interactions energy: -236.929 where: short stacking energy: -97.486 Base-Backbone interact. energy: -1.490 local terms energy: -135.792263 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -23.151 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -371.608771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.608771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939859 (E_RNA) where: Base-Base interactions energy: -235.740 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.539 local terms energy: -135.661001 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -30.643 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -580.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135252 (E_RNA) where: Base-Base interactions energy: -388.091 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.987 local terms energy: -191.057132 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -48.884 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -572.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778897 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.252 local terms energy: -178.368929 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.553 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -539.992368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.992368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014760 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.106 local terms energy: -174.101127 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -39.935 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -490.410029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.410029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.581407 (E_RNA) where: Base-Base interactions energy: -315.171 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.397 local terms energy: -175.013185 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -35.243 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -465.191770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.571936 (E_RNA) where: Base-Base interactions energy: -294.078 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.699 local terms energy: -170.794489 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.879 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -452.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.381597 (E_RNA) where: Base-Base interactions energy: -294.727 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.620 local terms energy: -157.034179 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.030 (S_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: 346 Temperature: 1.200000 Total energy: -386.063329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.308712 (E_RNA) where: Base-Base interactions energy: -240.483 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.200 local terms energy: -145.625714 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -26.435 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -386.550772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.550772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141675 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -100.553 Base-Backbone interact. energy: -0.427 local terms energy: -148.588410 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -24.212 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -382.217672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.217672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764430 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -105.992 Base-Backbone interact. energy: -2.086 local terms energy: -145.653526 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -28.659 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -357.281996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.281996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385220 (E_RNA) where: Base-Base interactions energy: -222.639 where: short stacking energy: -93.612 Base-Backbone interact. energy: -1.189 local terms energy: -133.557674 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -15.133 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -567.990605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.204434 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -142.832 Base-Backbone interact. energy: -1.945 local terms energy: -179.596601 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -41.574 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -558.975671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.975671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422253 (E_RNA) where: Base-Base interactions energy: -365.644 where: short stacking energy: -145.765 Base-Backbone interact. energy: -1.858 local terms energy: -191.919829 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -50.765 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -534.366923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.366923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368112 (E_RNA) where: Base-Base interactions energy: -357.446 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.046 local terms energy: -176.876122 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.061 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -495.359099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.359099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599989 (E_RNA) where: Base-Base interactions energy: -316.736 where: short stacking energy: -136.768 Base-Backbone interact. energy: 0.336 local terms energy: -179.199760 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.111 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -489.507504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.507504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787915 (E_RNA) where: Base-Base interactions energy: -331.035 where: short stacking energy: -130.971 Base-Backbone interact. energy: 1.130 local terms energy: -159.883108 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -40.388 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -461.711636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.843388 (E_RNA) where: Base-Base interactions energy: -313.044 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.049 local terms energy: -148.750282 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -43.696 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -398.418610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.418610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941111 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.454 local terms energy: -143.811792 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -22.307 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -371.785604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.785604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.922504 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -110.193 Base-Backbone interact. energy: 0.482 local terms energy: -127.557532 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -21.643 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -382.271626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.661298 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -105.859 Base-Backbone interact. energy: 3.939 local terms energy: -147.282303 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -29.600 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -344.011264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.011264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.157405 (E_RNA) where: Base-Base interactions energy: -201.366 where: short stacking energy: -83.178 Base-Backbone interact. energy: 0.619 local terms energy: -143.410360 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -22.869 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -576.827929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.918633 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.016 local terms energy: -192.985774 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -50.275 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: 348 Temperature: 0.950000 Total energy: -560.701976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.010265 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -151.710 Base-Backbone interact. energy: 0.365 local terms energy: -170.791171 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -50.433 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -507.960150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.960150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.244623 (E_RNA) where: Base-Base interactions energy: -329.760 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.085 local terms energy: -178.399089 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -47.017 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -518.722798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.794024 (E_RNA) where: Base-Base interactions energy: -332.879 where: short stacking energy: -131.672 Base-Backbone interact. energy: 1.040 local terms energy: -186.955087 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -40.449 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -486.025000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.025000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.289110 (E_RNA) where: Base-Base interactions energy: -316.333 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.631 local terms energy: -169.325418 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -35.800 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -444.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.308018 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.501 local terms energy: -143.838917 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -28.329 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -433.450480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.450480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.664247 (E_RNA) where: Base-Base interactions energy: -281.907 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.978 local terms energy: -150.779169 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -22.702 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -363.306243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.306243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.479895 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.590 local terms energy: -138.146493 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -23.311 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -381.960933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.075672 (E_RNA) where: Base-Base interactions energy: -254.534 where: short stacking energy: -92.665 Base-Backbone interact. energy: 1.025 local terms energy: -128.566504 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -22.375 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: 348 Temperature: 1.350000 Total energy: -372.587854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.587854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.755750 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -100.774 Base-Backbone interact. energy: 0.612 local terms energy: -121.302431 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -26.579 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -579.180314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.478730 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.686 local terms energy: -183.849525 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -50.049 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -534.061841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252131 (E_RNA) where: Base-Base interactions energy: -351.057 where: short stacking energy: -137.374 Base-Backbone interact. energy: -2.646 local terms energy: -181.549694 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 1.190 (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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -519.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879648 (E_RNA) where: Base-Base interactions energy: -331.139 where: short stacking energy: -146.461 Base-Backbone interact. energy: 0.465 local terms energy: -189.204894 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -50.753 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -484.016614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.016614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.547831 (E_RNA) where: Base-Base interactions energy: -315.236 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.372 local terms energy: -168.940299 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -39.245 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: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -520.508454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.508454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.544365 (E_RNA) where: Base-Base interactions energy: -349.686 where: short stacking energy: -137.068 Base-Backbone interact. energy: 0.283 local terms energy: -171.141130 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.319 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -432.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541153 (E_RNA) where: Base-Base interactions energy: -290.734 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.866 local terms energy: -140.941064 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -18.407 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -415.041116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.041116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.249947 (E_RNA) where: Base-Base interactions energy: -277.178 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.409 local terms energy: -137.663232 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -27.908 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -381.624759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.624759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.971590 (E_RNA) where: Base-Base interactions energy: -244.429 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.519 local terms energy: -137.024192 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -27.365 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: 349 Temperature: 1.300000 Total energy: -342.294648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.294648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.419470 (E_RNA) where: Base-Base interactions energy: -212.482 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.938 local terms energy: -128.999364 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -20.056 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -386.729174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.729174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.951314 (E_RNA) where: Base-Base interactions energy: -252.086 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.012 local terms energy: -134.853422 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -32.450 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -589.320657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700940 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.042 local terms energy: -190.273063 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -52.288 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -553.569494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576134 (E_RNA) where: Base-Base interactions energy: -350.487 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.302 local terms energy: -202.787325 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -41.417 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -503.824927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.824927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882094 (E_RNA) where: Base-Base interactions energy: -326.510 where: short stacking energy: -142.981 Base-Backbone interact. energy: 0.279 local terms energy: -177.651645 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.829 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -476.684719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.684719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017794 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -121.134 Base-Backbone interact. energy: 0.963 local terms energy: -155.777297 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -34.041 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -530.737989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.737989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.913455 (E_RNA) where: Base-Base interactions energy: -352.308 where: short stacking energy: -131.658 Base-Backbone interact. energy: -1.589 local terms energy: -177.016562 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -44.911 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -408.922993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.922993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.051158 (E_RNA) where: Base-Base interactions energy: -274.713 where: short stacking energy: -118.671 Base-Backbone interact. energy: -1.352 local terms energy: -132.985589 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -26.533 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: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -403.784868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.784868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.330588 (E_RNA) where: Base-Base interactions energy: -271.224 where: short stacking energy: -102.253 Base-Backbone interact. energy: -1.040 local terms energy: -132.066271 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -18.936 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -396.544202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.544202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.924803 (E_RNA) where: Base-Base interactions energy: -253.793 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.124 local terms energy: -143.008071 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -23.386 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -359.155200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.155200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.423737 (E_RNA) where: Base-Base interactions energy: -211.750 where: short stacking energy: -89.523 Base-Backbone interact. energy: -1.030 local terms energy: -146.643927 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -22.104 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -355.723836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.723836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.133240 (E_RNA) where: Base-Base interactions energy: -233.880 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.229 local terms energy: -122.024287 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -18.952 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -580.016002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276390 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -157.249 Base-Backbone interact. energy: 0.255 local terms energy: -183.683509 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -46.471 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -546.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513499 (E_RNA) where: Base-Base interactions energy: -365.687 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.381 local terms energy: -180.445599 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -42.768 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -486.126288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298071 (E_RNA) where: Base-Base interactions energy: -308.698 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.231 local terms energy: -177.368682 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -37.882 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -526.379560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.379560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.499930 (E_RNA) where: Base-Base interactions energy: -343.675 where: short stacking energy: -145.110 Base-Backbone interact. energy: -1.292 local terms energy: -181.533437 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.986 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -450.562587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.562587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.693754 (E_RNA) where: Base-Base interactions energy: -280.212 where: short stacking energy: -121.158 Base-Backbone interact. energy: 0.821 local terms energy: -171.303153 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -36.959 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -460.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.699787 (E_RNA) where: Base-Base interactions energy: -298.254 where: short stacking energy: -131.687 Base-Backbone interact. energy: -0.714 local terms energy: -161.732010 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -32.058 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -393.038449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.038449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092215 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.497 local terms energy: -139.770343 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -19.078 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -385.014548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.014548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148968 (E_RNA) where: Base-Base interactions energy: -241.437 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.526 local terms energy: -143.186403 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -25.643 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -368.195252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.195252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.564638 (E_RNA) where: Base-Base interactions energy: -231.644 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.179 local terms energy: -136.741363 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -17.995 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: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -362.091749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574858 (E_RNA) where: Base-Base interactions energy: -227.469 where: short stacking energy: -92.367 Base-Backbone interact. energy: -0.220 local terms energy: -134.885637 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -16.840 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -587.432571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492684 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -166.882 Base-Backbone interact. energy: -1.201 local terms energy: -193.570192 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -52.538 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -552.941228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.053360 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.591 local terms energy: -187.365520 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.175 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: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -550.716572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901722 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -145.579 Base-Backbone interact. energy: 1.351 local terms energy: -183.696429 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.651 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -503.425444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.425444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.529843 (E_RNA) where: Base-Base interactions energy: -324.307 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.626 local terms energy: -178.597045 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -48.984 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -475.112946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.186897 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -118.215 Base-Backbone interact. energy: 0.547 local terms energy: -167.336313 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -33.003 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -469.184378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.542974 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -140.321 Base-Backbone interact. energy: 0.731 local terms energy: -171.690033 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.663 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -404.943961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.943961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.962742 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -103.103 Base-Backbone interact. energy: -1.199 local terms energy: -153.334366 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -29.218 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -388.262138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.262138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.426532 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -103.567 Base-Backbone interact. energy: -0.310 local terms energy: -146.598307 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -30.045 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -366.088195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.088195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.099093 (E_RNA) where: Base-Base interactions energy: -223.227 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.635 local terms energy: -143.237588 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -28.029 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -359.340783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.678198 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.396 local terms energy: -130.788937 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -29.120 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -577.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796972 (E_RNA) where: Base-Base interactions energy: -380.302 where: short stacking energy: -150.271 Base-Backbone interact. energy: 0.933 local terms energy: -198.427969 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -49.748 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -563.918587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161527 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.227 local terms energy: -188.560361 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -45.692 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -541.009389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280331 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.431 local terms energy: -181.585587 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -44.868 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -486.264433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.264433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354649 (E_RNA) where: Base-Base interactions energy: -306.292 where: short stacking energy: -121.522 Base-Backbone interact. energy: -1.011 local terms energy: -179.051709 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -38.025 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -457.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.197506 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -124.533 Base-Backbone interact. energy: 3.387 local terms energy: -165.798331 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -31.141 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -401.394009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.394009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.466359 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.429 local terms energy: -145.033297 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -27.583 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -426.213094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.213094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.428724 (E_RNA) where: Base-Base interactions energy: -275.484 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.416 local terms energy: -150.528924 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -31.110 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: 353 Temperature: 1.250000 Total energy: -367.144998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.144998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.257579 (E_RNA) where: Base-Base interactions energy: -217.437 where: short stacking energy: -83.628 Base-Backbone interact. energy: -1.623 local terms energy: -148.197613 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -22.333 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -399.233878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.233878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538123 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -105.732 Base-Backbone interact. energy: 0.136 local terms energy: -135.047365 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -26.059 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -354.364740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.364740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.743304 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -110.399 Base-Backbone interact. energy: 0.675 local terms energy: -112.272389 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -26.681 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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -571.023290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263131 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.443 local terms energy: -181.306642 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -47.983 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -570.713427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929670 (E_RNA) where: Base-Base interactions energy: -372.217 where: short stacking energy: -158.150 Base-Backbone interact. energy: -1.108 local terms energy: -197.604510 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -57.291 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -516.845067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.845067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121757 (E_RNA) where: Base-Base interactions energy: -335.138 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.907 local terms energy: -181.077441 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -43.540 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -545.218044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.398007 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.497 local terms energy: -180.479787 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -44.721 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -442.305685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.305685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.493393 (E_RNA) where: Base-Base interactions energy: -285.679 where: short stacking energy: -112.858 Base-Backbone interact. energy: 2.836 local terms energy: -159.650820 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -29.835 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -396.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.362357 (E_RNA) where: Base-Base interactions energy: -253.168 where: short stacking energy: -112.035 Base-Backbone interact. energy: 2.022 local terms energy: -146.215612 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -24.423 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -477.649177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.649177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.856191 (E_RNA) where: Base-Base interactions energy: -309.848 where: short stacking energy: -133.507 Base-Backbone interact. energy: 1.082 local terms energy: -169.090527 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -38.509 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -369.692002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.692002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.819784 (E_RNA) where: Base-Base interactions energy: -225.774 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.106 local terms energy: -145.939800 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 2.128 (S_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: -356.272193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041797 (E_RNA) where: Base-Base interactions energy: -212.268 where: short stacking energy: -89.351 Base-Backbone interact. energy: -0.547 local terms energy: -144.227135 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -17.308 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -405.023169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.423596 (E_RNA) where: Base-Base interactions energy: -260.008 where: short stacking energy: -106.462 Base-Backbone interact. energy: -1.101 local terms energy: -144.314782 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -31.634 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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -571.118168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226996 (E_RNA) where: Base-Base interactions energy: -386.920 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.475 local terms energy: -183.831925 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -44.511 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -573.161748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.161748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391851 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.423 local terms energy: -189.913158 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -51.965 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -505.086376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.315514 (E_RNA) where: Base-Base interactions energy: -329.927 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.291 local terms energy: -175.096940 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.900 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: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -526.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.710736 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -146.076 Base-Backbone interact. energy: -1.138 local terms energy: -158.185782 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.030 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -456.066289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.066289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.261822 (E_RNA) where: Base-Base interactions energy: -300.614 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.248 local terms energy: -155.400127 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -29.919 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -448.853127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.853127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.001243 (E_RNA) where: Base-Base interactions energy: -307.163 where: short stacking energy: -124.109 Base-Backbone interact. energy: -0.511 local terms energy: -141.326996 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -31.589 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -387.940518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.940518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117567 (E_RNA) where: Base-Base interactions energy: -225.194 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.268 local terms energy: -162.655486 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -34.365 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -419.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.548482 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.356 local terms energy: -149.084025 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -30.160 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: 355 Temperature: 1.300000 Total energy: -375.133360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.720608 (E_RNA) where: Base-Base interactions energy: -232.794 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.751 local terms energy: -142.175464 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.587 (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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -355.695957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.771944 (E_RNA) where: Base-Base interactions energy: -215.099 where: short stacking energy: -84.374 Base-Backbone interact. energy: -1.863 local terms energy: -138.809373 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -24.294 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -564.443400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515088 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.455 local terms energy: -172.612009 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -47.567 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -554.116897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.116897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402887 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.504 local terms energy: -176.930421 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.032 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -528.913989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.913989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236683 (E_RNA) where: Base-Base interactions energy: -352.952 where: short stacking energy: -144.169 Base-Backbone interact. energy: -1.057 local terms energy: -175.228085 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.140 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -477.724956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.724956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.896244 (E_RNA) where: Base-Base interactions energy: -308.815 where: short stacking energy: -132.859 Base-Backbone interact. energy: -2.373 local terms energy: -166.708063 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -40.866 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -470.596623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.772092 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -124.708 Base-Backbone interact. energy: 0.831 local terms energy: -169.668876 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -33.990 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -455.002516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.002516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440758 (E_RNA) where: Base-Base interactions energy: -294.745 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.946 local terms energy: -159.749996 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -33.348 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -418.618894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.618894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.640336 (E_RNA) where: Base-Base interactions energy: -281.531 where: short stacking energy: -110.485 Base-Backbone interact. energy: 1.099 local terms energy: -138.208308 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -31.237 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -379.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.983197 (E_RNA) where: Base-Base interactions energy: -252.865 where: short stacking energy: -106.429 Base-Backbone interact. energy: 0.024 local terms energy: -127.141427 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -18.293 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -370.526410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760240 (E_RNA) where: Base-Base interactions energy: -229.441 where: short stacking energy: -97.117 Base-Backbone interact. energy: 0.231 local terms energy: -141.550439 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -23.258 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -369.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.645667 (E_RNA) where: Base-Base interactions energy: -239.385 where: short stacking energy: -94.116 Base-Backbone interact. energy: -1.333 local terms energy: -128.928084 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -18.084 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -564.153573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281486 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -146.179 Base-Backbone interact. energy: -1.943 local terms energy: -191.425865 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -47.386 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -558.942570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.942570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.258102 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -157.817 Base-Backbone interact. energy: -1.035 local terms energy: -172.180690 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -46.555 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -551.179440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333626 (E_RNA) where: Base-Base interactions energy: -367.377 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.412 local terms energy: -183.545052 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -46.656 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -491.753151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.753151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.882837 (E_RNA) where: Base-Base interactions energy: -314.801 where: short stacking energy: -141.715 Base-Backbone interact. energy: 3.222 local terms energy: -180.304267 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -42.679 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -478.867284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.934933 (E_RNA) where: Base-Base interactions energy: -316.105 where: short stacking energy: -130.797 Base-Backbone interact. energy: 0.187 local terms energy: -163.016651 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -31.695 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -437.555837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.555837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.572265 (E_RNA) where: Base-Base interactions energy: -282.359 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.938 local terms energy: -154.275553 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -34.368 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -385.171534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.171534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.324259 (E_RNA) where: Base-Base interactions energy: -238.957 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.742 local terms energy: -145.625437 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -25.269 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: 357 Temperature: 1.250000 Total energy: -359.971260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.971260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.234794 (E_RNA) where: Base-Base interactions energy: -226.217 where: short stacking energy: -82.835 Base-Backbone interact. energy: -0.523 local terms energy: -133.495073 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -14.150 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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -414.936083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.936083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.356884 (E_RNA) where: Base-Base interactions energy: -275.147 where: short stacking energy: -113.074 Base-Backbone interact. energy: 1.575 local terms energy: -141.785722 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -35.902 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -366.934999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.153161 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -100.337 Base-Backbone interact. energy: 0.260 local terms energy: -129.271393 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -24.271 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -580.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072132 (E_RNA) where: Base-Base interactions energy: -380.115 where: short stacking energy: -158.433 Base-Backbone interact. energy: -2.536 local terms energy: -197.421423 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -557.539964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.539964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071735 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.285 local terms energy: -183.634515 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -39.983 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -540.282763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.311979 (E_RNA) where: Base-Base interactions energy: -365.268 where: short stacking energy: -156.730 Base-Backbone interact. energy: -1.053 local terms energy: -173.990784 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -43.364 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -494.643243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.643243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108064 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -138.028 Base-Backbone interact. energy: -0.242 local terms energy: -174.211983 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -39.273 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -470.427276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.427276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744179 (E_RNA) where: Base-Base interactions energy: -308.085 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.082 local terms energy: -162.576539 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -35.205 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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -437.285207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.285207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.581877 (E_RNA) where: Base-Base interactions energy: -280.860 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.489 local terms energy: -156.232415 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -33.022 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -373.335402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.335402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.918779 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -96.366 Base-Backbone interact. energy: -1.089 local terms energy: -146.423162 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -31.888 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -373.717708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.822657 (E_RNA) where: Base-Base interactions energy: -225.586 where: short stacking energy: -91.382 Base-Backbone interact. energy: 0.652 local terms energy: -148.888139 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -17.267 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -362.379503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.438083 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.412 local terms energy: -135.629072 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -24.826 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -371.058157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.058157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.186845 (E_RNA) where: Base-Base interactions energy: -242.032 where: short stacking energy: -94.817 Base-Backbone interact. energy: -0.334 local terms energy: -128.821187 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -21.572 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -582.814396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871630 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.381 local terms energy: -189.116472 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.869 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -556.074117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344186 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.989 local terms energy: -185.858938 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -43.780 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -537.481125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890062 (E_RNA) where: Base-Base interactions energy: -357.096 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.336 local terms energy: -180.457246 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -42.000 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -492.933761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.933761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.332977 (E_RNA) where: Base-Base interactions energy: -312.322 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.166 local terms energy: -180.845872 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -41.226 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -463.414019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.645504 (E_RNA) where: Base-Base interactions energy: -300.567 where: short stacking energy: -123.706 Base-Backbone interact. energy: -1.511 local terms energy: -161.567314 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -36.928 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -459.477952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.477952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.770462 (E_RNA) where: Base-Base interactions energy: -294.110 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.875 local terms energy: -164.785508 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -39.007 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -405.746710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.746710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.243175 (E_RNA) where: Base-Base interactions energy: -241.438 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.259 local terms energy: -164.546148 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -33.249 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: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -368.508176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.508176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685419 (E_RNA) where: Base-Base interactions energy: -219.936 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.023 local terms energy: -148.726630 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -26.572 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -353.453288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.453288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610235 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.829 local terms energy: -128.048548 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -12.452 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -376.409346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.409346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.023127 (E_RNA) where: Base-Base interactions energy: -234.474 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.903 local terms energy: -141.646566 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -27.458 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -579.648346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.648346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037422 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.179 local terms energy: -204.215311 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.860 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -560.266675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.330661 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -127.703 Base-Backbone interact. energy: -1.012 local terms energy: -167.693732 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.040 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -553.828703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199736 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -148.780 Base-Backbone interact. energy: 0.180 local terms energy: -181.401890 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.907 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -489.929564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.929564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301302 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.495 local terms energy: -179.441248 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -33.180 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -480.096317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.096317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.408463 (E_RNA) where: Base-Base interactions energy: -312.701 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.615 local terms energy: -167.092120 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -33.858 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: 360 Temperature: 1.150000 Total energy: -446.420277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.420277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.971885 (E_RNA) where: Base-Base interactions energy: -285.306 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.109 local terms energy: -161.556070 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -37.144 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -394.811921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.811921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.123354 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.202 local terms energy: -140.246109 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -32.305 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -391.419155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.419155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763647 (E_RNA) where: Base-Base interactions energy: -251.211 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.335 local terms energy: -140.218026 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -22.113 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -371.638259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.638259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.780641 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.603 local terms energy: -142.363502 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -28.240 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -350.325387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.325387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.548707 (E_RNA) where: Base-Base interactions energy: -223.031 where: short stacking energy: -91.147 Base-Backbone interact. energy: -1.717 local terms energy: -125.800928 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -22.172 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -577.090191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248154 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.242 local terms energy: -187.084590 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -47.749 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -575.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698535 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.975 local terms energy: -170.668301 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.514 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -532.947040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.947040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.762850 (E_RNA) where: Base-Base interactions energy: -357.056 where: short stacking energy: -138.481 Base-Backbone interact. energy: 0.736 local terms energy: -177.442968 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -44.186 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -454.755444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.755444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.041263 (E_RNA) where: Base-Base interactions energy: -297.473 where: short stacking energy: -118.476 Base-Backbone interact. energy: -1.284 local terms energy: -156.283596 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -32.278 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -481.951637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253660 (E_RNA) where: Base-Base interactions energy: -298.639 where: short stacking energy: -114.650 Base-Backbone interact. energy: -0.411 local terms energy: -183.204196 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -36.663 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: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -462.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.462953 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.816 local terms energy: -166.018070 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -33.687 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -392.596214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.732501 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.344 local terms energy: -148.917776 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -20.870 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -387.755003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.755003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.295774 (E_RNA) where: Base-Base interactions energy: -267.746 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.362 local terms energy: -120.187510 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -29.004 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -405.378784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.378784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.879639 (E_RNA) where: Base-Base interactions energy: -274.827 where: short stacking energy: -109.279 Base-Backbone interact. energy: -0.138 local terms energy: -130.914649 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -27.311 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -363.287234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.287234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.618352 (E_RNA) where: Base-Base interactions energy: -237.800 where: short stacking energy: -86.731 Base-Backbone interact. energy: 0.198 local terms energy: -126.017215 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -18.696 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: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -570.835318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.835318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942415 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.080 local terms energy: -177.026048 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.001 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -581.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673848 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.492 local terms energy: -188.082001 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.561 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -555.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.326860 (E_RNA) where: Base-Base interactions energy: -372.082 where: short stacking energy: -153.501 Base-Backbone interact. energy: 1.029 local terms energy: -184.274042 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -52.872 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -486.587050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012588 (E_RNA) where: Base-Base interactions energy: -311.685 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.644 local terms energy: -174.682915 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -31.957 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -470.258201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.386164 (E_RNA) where: Base-Base interactions energy: -305.967 where: short stacking energy: -122.388 Base-Backbone interact. energy: 2.014 local terms energy: -166.433126 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -41.619 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: 362 Temperature: 1.150000 Total energy: -436.991349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.991349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.028508 (E_RNA) where: Base-Base interactions energy: -272.541 where: short stacking energy: -108.999 Base-Backbone interact. energy: -1.372 local terms energy: -163.115951 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -36.843 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -411.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.998792 (E_RNA) where: Base-Base interactions energy: -280.541 where: short stacking energy: -121.327 Base-Backbone interact. energy: -1.321 local terms energy: -130.136113 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -26.974 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -387.615323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.615323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733411 (E_RNA) where: Base-Base interactions energy: -250.814 where: short stacking energy: -107.245 Base-Backbone interact. energy: 2.233 local terms energy: -139.151874 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -29.993 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -362.968341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.968341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610120 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.347 local terms energy: -138.952710 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -21.808 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -365.437506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.437506 (E_RNA) where: Base-Base interactions energy: -229.318 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.797 local terms energy: -135.323245 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -577.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788637 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -162.502 Base-Backbone interact. energy: -2.535 local terms energy: -187.335250 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -47.815 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: 363 Temperature: 0.950000 Total energy: -560.092445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.092445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264186 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.587 local terms energy: -191.307582 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -49.922 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -542.425397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.425397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.500748 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.413 local terms energy: -174.351162 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -40.340 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -499.605274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.665764 (E_RNA) where: Base-Base interactions energy: -330.528 where: short stacking energy: -134.493 Base-Backbone interact. energy: -1.788 local terms energy: -167.350065 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -38.502 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -456.947192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.947192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.175041 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.445 local terms energy: -155.145394 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.242 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -415.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.091835 (E_RNA) where: Base-Base interactions energy: -259.752 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.505 local terms energy: -154.835181 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -24.523 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: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -442.568636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.568636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.767704 (E_RNA) where: Base-Base interactions energy: -295.733 where: short stacking energy: -133.920 Base-Backbone interact. energy: 1.632 local terms energy: -148.666570 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -34.540 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -413.011180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.011180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.112523 (E_RNA) where: Base-Base interactions energy: -274.949 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.647 local terms energy: -137.516854 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -28.460 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -353.659243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.038535 (E_RNA) where: Base-Base interactions energy: -212.475 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.261 local terms energy: -141.302360 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -23.071 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -363.516246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.516246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786061 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.621 local terms energy: -133.548298 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -12.428 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -590.829311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964701 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.965 local terms energy: -193.736304 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -56.117 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -557.381485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.438460 (E_RNA) where: Base-Base interactions energy: -369.510 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.761 local terms energy: -187.167037 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -49.604 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -555.691604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893120 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.444 local terms energy: -177.134090 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -52.727 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -500.880144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.278805 (E_RNA) where: Base-Base interactions energy: -336.139 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.386 local terms energy: -164.754331 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -36.883 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -477.533417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.533417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.660492 (E_RNA) where: Base-Base interactions energy: -311.310 where: short stacking energy: -126.322 Base-Backbone interact. energy: 1.283 local terms energy: -167.633517 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -37.197 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: 364 Temperature: 1.150000 Total energy: -415.461377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.461377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.602239 (E_RNA) where: Base-Base interactions energy: -254.396 where: short stacking energy: -108.668 Base-Backbone interact. energy: -0.322 local terms energy: -160.884367 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -31.317 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -426.767122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.767122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.078960 (E_RNA) where: Base-Base interactions energy: -266.832 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.299 local terms energy: -159.948340 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -29.366 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -366.328001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.328001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694462 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.540 local terms energy: -132.163320 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -24.787 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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -366.851389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.851389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.547517 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -95.816 Base-Backbone interact. energy: 0.344 local terms energy: -137.560937 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -22.863 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -353.272472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.272472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.391397 (E_RNA) where: Base-Base interactions energy: -222.680 where: short stacking energy: -95.357 Base-Backbone interact. energy: 1.442 local terms energy: -132.153079 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -23.997 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -580.949342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.949342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597489 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.203 local terms energy: -195.076690 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -55.313 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -581.483588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701684 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.024 local terms energy: -177.752492 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -48.848 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -544.452600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490987 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.467 local terms energy: -174.482563 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.045 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -506.557051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.557051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727952 (E_RNA) where: Base-Base interactions energy: -322.752 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.684 local terms energy: -183.291042 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -36.198 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -492.671903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.671903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083264 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.461 local terms energy: -171.013373 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -35.923 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: 365 Temperature: 1.150000 Total energy: -465.331008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.555780 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.393 local terms energy: -156.922112 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -36.872 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -403.881489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.881489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.579646 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -106.797 Base-Backbone interact. energy: 0.011 local terms energy: -138.874800 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -19.701 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -385.426013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.426013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919520 (E_RNA) where: Base-Base interactions energy: -249.211 where: short stacking energy: -96.659 Base-Backbone interact. energy: 3.463 local terms energy: -140.171746 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -23.458 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -363.106261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.106261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.151349 (E_RNA) where: Base-Base interactions energy: -242.652 where: short stacking energy: -102.668 Base-Backbone interact. energy: -1.404 local terms energy: -119.095629 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -21.576 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -343.784519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.169067 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.727 local terms energy: -112.629624 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -14.023 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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -572.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600547 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.174 local terms energy: -185.546443 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -45.742 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: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -567.279927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482634 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.008 local terms energy: -179.298339 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -43.849 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -531.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673704 (E_RNA) where: Base-Base interactions energy: -345.655 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.752 local terms energy: -185.267018 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.683 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: 366 Temperature: 1.050000 Total energy: -492.628826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.628826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970440 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.065 local terms energy: -171.994654 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.931 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -481.003385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.003385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.349210 (E_RNA) where: Base-Base interactions energy: -312.011 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.029 local terms energy: -169.309319 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -45.613 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -432.128576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.128576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.322312 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.574 local terms energy: -156.184358 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -28.314 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -381.571144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974684 (E_RNA) where: Base-Base interactions energy: -243.908 where: short stacking energy: -92.677 Base-Backbone interact. energy: -1.568 local terms energy: -136.499061 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -22.606 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -390.409913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.715477 (E_RNA) where: Base-Base interactions energy: -259.204 where: short stacking energy: -101.222 Base-Backbone interact. energy: 0.072 local terms energy: -131.583417 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -22.577 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -369.071014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.071014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.119557 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.297 local terms energy: -136.075188 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -18.330 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -335.323256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.323256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.381827 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.298 local terms energy: -134.290926 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -569.192977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370577 (E_RNA) where: Base-Base interactions energy: -385.393 where: short stacking energy: -161.858 Base-Backbone interact. energy: -1.060 local terms energy: -182.917459 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -47.910 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -573.847087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034628 (E_RNA) where: Base-Base interactions energy: -386.264 where: short stacking energy: -152.982 Base-Backbone interact. energy: 0.869 local terms energy: -188.640188 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.207 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -559.339732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442570 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.504 local terms energy: -188.542810 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -46.643 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: 367 Temperature: 1.050000 Total energy: -493.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.648657 (E_RNA) where: Base-Base interactions energy: -320.642 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.913 local terms energy: -172.092971 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.749 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -467.675648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.675648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.014170 (E_RNA) where: Base-Base interactions energy: -310.230 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.465 local terms energy: -157.318820 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -36.931 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -439.280639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.280639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.554378 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.663 local terms energy: -159.004365 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -32.588 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -397.109390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.258354 (E_RNA) where: Base-Base interactions energy: -255.393 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.462 local terms energy: -141.402846 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -30.448 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -423.707670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.707670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.981704 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -110.251 Base-Backbone interact. energy: -0.240 local terms energy: -149.996919 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -35.340 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -367.010742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106612 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -101.910 Base-Backbone interact. energy: -1.893 local terms energy: -127.757412 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -28.922 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -352.849402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.849402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.331440 (E_RNA) where: Base-Base interactions energy: -224.369 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.175 local terms energy: -128.787122 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -16.128 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -591.206139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356291 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -164.827 Base-Backbone interact. energy: -1.427 local terms energy: -196.543903 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.273 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -568.278149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.278149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.360308 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.724 local terms energy: -180.765928 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -45.309 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -560.372553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.372553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958171 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.244 local terms energy: -181.616637 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -44.310 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -483.211149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.211149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.381410 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -134.947 Base-Backbone interact. energy: -0.787 local terms energy: -153.098946 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -42.358 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -467.264535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.264535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.678990 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.828 local terms energy: -162.279091 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -37.910 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -454.606129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.606129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.821037 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -118.736 Base-Backbone interact. energy: 1.996 local terms energy: -163.244055 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -29.227 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -423.992175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.992175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.119071 (E_RNA) where: Base-Base interactions energy: -281.252 where: short stacking energy: -119.244 Base-Backbone interact. energy: 2.329 local terms energy: -145.195510 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -28.190 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -416.254142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.254142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.299671 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -115.234 Base-Backbone interact. energy: 0.147 local terms energy: -136.505793 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -30.394 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -371.153588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452756 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.355 local terms energy: -130.610740 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -25.540 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -359.003622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.003622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.223948 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -87.434 Base-Backbone interact. energy: 1.577 local terms energy: -136.255404 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -17.857 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -579.608268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003264 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -155.524 Base-Backbone interact. energy: -1.577 local terms energy: -189.470202 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.647 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -578.165245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.238641 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -164.244 Base-Backbone interact. energy: -1.851 local terms energy: -195.235485 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -49.419 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -548.808530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906981 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.329 local terms energy: -165.642855 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -43.057 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -493.981866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.981866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.225159 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.565 local terms energy: -164.623011 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -38.669 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -454.376291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.376291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.489544 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.863 local terms energy: -143.174545 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -30.467 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -428.746073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.746073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.981643 (E_RNA) where: Base-Base interactions energy: -289.776 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.386 local terms energy: -138.819355 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -27.009 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -430.498427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.568080 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.094 local terms energy: -151.642103 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.548 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -370.972194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.972194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.362898 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -99.566 Base-Backbone interact. energy: 0.173 local terms energy: -146.899885 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 3.391 (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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -382.797977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.186688 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.140 local terms energy: -128.098735 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -24.936 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -369.207952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.207952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.684096 (E_RNA) where: Base-Base interactions energy: -241.071 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.257 local terms energy: -128.355682 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -22.242 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: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -573.623907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838642 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.415 local terms energy: -181.812345 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -48.336 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -557.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.708714 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -147.001 Base-Backbone interact. energy: 1.816 local terms energy: -187.814319 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -47.169 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -533.208417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697316 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -149.516 Base-Backbone interact. energy: -1.416 local terms energy: -174.910166 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -41.859 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -483.594745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.594745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631206 (E_RNA) where: Base-Base interactions energy: -315.533 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.408 local terms energy: -167.689757 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -38.132 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -448.290784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.552673 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.601 local terms energy: -171.558434 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -38.747 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -440.461592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.565643 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -124.994 Base-Backbone interact. energy: -0.264 local terms energy: -152.904855 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -31.467 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -428.902483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.902483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.976539 (E_RNA) where: Base-Base interactions energy: -275.617 where: short stacking energy: -109.794 Base-Backbone interact. energy: 1.665 local terms energy: -155.024795 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -32.268 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: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -364.826502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.826502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.041425 (E_RNA) where: Base-Base interactions energy: -228.045 where: short stacking energy: -97.542 Base-Backbone interact. energy: 0.123 local terms energy: -137.119995 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -29.053 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -382.211554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.551327 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -104.967 Base-Backbone interact. energy: 0.564 local terms energy: -147.843983 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -24.448 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: 370 Temperature: 1.350000 Total energy: -347.061325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.061325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.807021 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -89.539 Base-Backbone interact. energy: 0.944 local terms energy: -126.768676 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.746 (S_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: 371 Temperature: 0.900000 Total energy: -576.079710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.079710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.253971 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.142 local terms energy: -198.966157 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -49.871 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -575.006371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088166 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -163.237 Base-Backbone interact. energy: 0.487 local terms energy: -192.177356 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -47.069 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -527.402888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.402888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.629368 (E_RNA) where: Base-Base interactions energy: -353.975 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.447 local terms energy: -173.206938 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -43.800 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: 371 Temperature: 1.050000 Total energy: -494.129688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.129688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.374686 (E_RNA) where: Base-Base interactions energy: -327.469 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.143 local terms energy: -166.762837 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -37.221 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: 371 Temperature: 1.100000 Total energy: -450.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.442157 (E_RNA) where: Base-Base interactions energy: -281.312 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.471 local terms energy: -168.659536 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -43.874 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -449.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968920 (E_RNA) where: Base-Base interactions energy: -279.447 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.965 local terms energy: -169.556932 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -31.808 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -416.602323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.760368 (E_RNA) where: Base-Base interactions energy: -277.987 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.427 local terms energy: -138.346266 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -19.102 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -402.039656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.039656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.267868 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.068 local terms energy: -141.754318 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -26.963 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -376.966065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.966065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.137786 (E_RNA) where: Base-Base interactions energy: -227.588 where: short stacking energy: -102.294 Base-Backbone interact. energy: 0.056 local terms energy: -149.605540 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -29.678 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -361.615245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.615245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.902556 (E_RNA) where: Base-Base interactions energy: -223.694 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.378 local terms energy: -137.830269 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -26.012 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -582.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037970 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.805 local terms energy: -197.813643 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -47.618 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -566.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840775 (E_RNA) where: Base-Base interactions energy: -382.890 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.475 local terms energy: -183.476175 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.358 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -552.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.141763 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -140.430 Base-Backbone interact. energy: 0.587 local terms energy: -170.335219 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -43.810 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -489.881247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.881247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.886596 (E_RNA) where: Base-Base interactions energy: -315.626 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.258 local terms energy: -174.002350 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -35.875 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -476.435771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.435771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.686556 (E_RNA) where: Base-Base interactions energy: -302.259 where: short stacking energy: -127.713 Base-Backbone interact. energy: -0.546 local terms energy: -173.882334 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -41.622 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -419.277022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.277022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.564731 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.106 local terms energy: -151.793054 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -30.210 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -425.696100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.932410 (E_RNA) where: Base-Base interactions energy: -272.609 where: short stacking energy: -120.799 Base-Backbone interact. energy: -1.012 local terms energy: -152.311836 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.217 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -400.262094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.521077 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.635 local terms energy: -147.733157 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -23.263 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -366.402303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.402303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.683500 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -96.598 Base-Backbone interact. energy: 1.648 local terms energy: -139.541744 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -23.034 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -358.117575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.423679 (E_RNA) where: Base-Base interactions energy: -218.419 where: short stacking energy: -90.196 Base-Backbone interact. energy: -1.456 local terms energy: -138.548936 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -22.079 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -584.444002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732640 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -154.661 Base-Backbone interact. energy: -2.707 local terms energy: -194.382325 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.079 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -574.697230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.697230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804474 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.812 local terms energy: -184.896895 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.365 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -557.280327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.280327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410193 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.478 local terms energy: -186.390325 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.873 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -496.002835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.169749 (E_RNA) where: Base-Base interactions energy: -319.821 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.067 local terms energy: -176.281773 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -42.665 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -464.992071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.992071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.538131 (E_RNA) where: Base-Base interactions energy: -306.210 where: short stacking energy: -114.801 Base-Backbone interact. energy: -2.050 local terms energy: -157.278756 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -27.624 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -453.161216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.161216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.369893 (E_RNA) where: Base-Base interactions energy: -293.191 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.179 local terms energy: -159.999607 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -36.156 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: 373 Temperature: 1.200000 Total energy: -431.659137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.659137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.856468 (E_RNA) where: Base-Base interactions energy: -276.056 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.431 local terms energy: -155.370104 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -28.988 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -374.319614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397092 (E_RNA) where: Base-Base interactions energy: -231.767 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.824 local terms energy: -141.806935 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.453 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -394.964963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.964963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076106 (E_RNA) where: Base-Base interactions energy: -251.068 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.312 local terms energy: -143.696091 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -23.753 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -366.242793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395410 (E_RNA) where: Base-Base interactions energy: -238.709 where: short stacking energy: -105.160 Base-Backbone interact. energy: 5.883 local terms energy: -133.569222 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -31.753 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -578.643128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750412 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.915 local terms energy: -185.458068 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -50.388 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: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -554.706654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.706654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787297 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.199 local terms energy: -178.258343 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.240 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -500.956821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141553 (E_RNA) where: Base-Base interactions energy: -322.378 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.280 local terms energy: -178.483927 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -42.425 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -535.682430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993449 (E_RNA) where: Base-Base interactions energy: -365.790 where: short stacking energy: -141.975 Base-Backbone interact. energy: -1.326 local terms energy: -168.876887 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.401 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -462.000774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.000774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.266679 (E_RNA) where: Base-Base interactions energy: -298.227 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.042 local terms energy: -163.997379 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -35.986 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -447.986303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.986303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353326 (E_RNA) where: Base-Base interactions energy: -290.951 where: short stacking energy: -112.322 Base-Backbone interact. energy: -1.035 local terms energy: -156.367797 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -28.177 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: 374 Temperature: 1.200000 Total energy: -437.334612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.334612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.575397 (E_RNA) where: Base-Base interactions energy: -287.691 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.552 local terms energy: -149.332413 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -22.841 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -364.332643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.332643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.642250 (E_RNA) where: Base-Base interactions energy: -244.019 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.878 local terms energy: -119.745348 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -23.403 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -371.712291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.085815 (E_RNA) where: Base-Base interactions energy: -225.919 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.332 local terms energy: -145.835061 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -22.213 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -357.850788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.078124 (E_RNA) where: Base-Base interactions energy: -219.590 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.489 local terms energy: -137.999779 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -22.249 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -577.449264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560250 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -139.840 Base-Backbone interact. energy: 2.009 local terms energy: -204.339627 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -46.058 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -553.305509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554288 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.605 local terms energy: -180.984388 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -46.013 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -503.374086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.456031 (E_RNA) where: Base-Base interactions energy: -327.450 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.525 local terms energy: -175.480498 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -41.307 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -541.969883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.969883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216855 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -157.194 Base-Backbone interact. energy: 1.082 local terms energy: -175.127900 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.747 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: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -467.388801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.297288 (E_RNA) where: Base-Base interactions energy: -298.099 where: short stacking energy: -125.579 Base-Backbone interact. energy: 1.178 local terms energy: -171.376183 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.908 (S_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: 375 Temperature: 1.150000 Total energy: -467.583036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.583036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.055232 (E_RNA) where: Base-Base interactions energy: -312.139 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.232 local terms energy: -155.684548 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -34.209 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -417.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.704673 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.369 local terms energy: -150.482856 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -32.043 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -393.167845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242699 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -108.769 Base-Backbone interact. energy: 0.578 local terms energy: -148.684020 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -24.665 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -355.447007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.447007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.659264 (E_RNA) where: Base-Base interactions energy: -222.383 where: short stacking energy: -91.233 Base-Backbone interact. energy: -0.454 local terms energy: -132.821911 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -19.452 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -349.860824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.860824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.029038 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -93.577 Base-Backbone interact. energy: 2.032 local terms energy: -133.349377 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -22.339 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -581.696007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.696007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742384 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.483 local terms energy: -178.588469 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -45.286 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -544.238151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.286362 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -153.234 Base-Backbone interact. energy: -1.322 local terms energy: -178.921666 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.669 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -568.565635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865758 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.292 local terms energy: -186.305020 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -52.579 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -485.714338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.714338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967107 (E_RNA) where: Base-Base interactions energy: -313.159 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.213 local terms energy: -172.595563 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -31.838 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -474.373769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.373769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.500919 (E_RNA) where: Base-Base interactions energy: -312.790 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.981 local terms energy: -160.730470 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -37.059 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -464.883455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.883455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.020266 (E_RNA) where: Base-Base interactions energy: -304.683 where: short stacking energy: -127.579 Base-Backbone interact. energy: 3.861 local terms energy: -164.198473 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -35.854 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -375.960066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.096328 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.632 local terms energy: -145.302077 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -22.792 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -382.822024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.822024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.022450 (E_RNA) where: Base-Base interactions energy: -247.744 where: short stacking energy: -101.016 Base-Backbone interact. energy: 0.818 local terms energy: -136.095583 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -24.823 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -374.941665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.941665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.310370 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -94.678 Base-Backbone interact. energy: -2.189 local terms energy: -135.725966 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -17.494 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -365.206977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.630922 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -87.073 Base-Backbone interact. energy: 0.147 local terms energy: -135.288012 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -17.894 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -571.061602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160756 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.765 local terms energy: -179.157421 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -44.190 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -577.131506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271795 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.130 local terms energy: -186.839011 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.424 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -543.725673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.847262 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -148.654 Base-Backbone interact. energy: -1.489 local terms energy: -184.289348 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -44.326 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: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -481.922827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.992165 (E_RNA) where: Base-Base interactions energy: -315.777 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.254 local terms energy: -165.962068 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -40.294 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -459.759449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.759449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.486679 (E_RNA) where: Base-Base interactions energy: -306.010 where: short stacking energy: -126.282 Base-Backbone interact. energy: -1.999 local terms energy: -152.477111 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -30.173 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -430.280946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.280946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.447290 (E_RNA) where: Base-Base interactions energy: -282.284 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.279 local terms energy: -147.884641 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -29.325 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -384.041491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.041491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.475035 (E_RNA) where: Base-Base interactions energy: -238.463 where: short stacking energy: -103.370 Base-Backbone interact. energy: 4.656 local terms energy: -150.668803 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -24.750 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -380.874089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.874089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.155143 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.785 local terms energy: -139.063008 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -27.464 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: 377 Temperature: 1.300000 Total energy: -370.173084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.740826 (E_RNA) where: Base-Base interactions energy: -233.860 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.220 local terms energy: -136.661055 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -19.116 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -359.957973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.957973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.138789 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.372 local terms energy: -119.096332 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -15.308 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -587.457589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747747 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -164.343 Base-Backbone interact. energy: 1.152 local terms energy: -193.073319 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -54.700 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: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -564.830651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.848149 (E_RNA) where: Base-Base interactions energy: -365.223 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.286 local terms energy: -199.339373 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.654 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: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -527.934360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062627 (E_RNA) where: Base-Base interactions energy: -336.833 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.516 local terms energy: -190.713554 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -46.455 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -478.908168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.908168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076774 (E_RNA) where: Base-Base interactions energy: -292.639 where: short stacking energy: -120.961 Base-Backbone interact. energy: 0.097 local terms energy: -186.534805 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -39.879 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -459.670927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888498 (E_RNA) where: Base-Base interactions energy: -295.051 where: short stacking energy: -126.482 Base-Backbone interact. energy: -0.369 local terms energy: -164.468096 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.904 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -456.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.319160 (E_RNA) where: Base-Base interactions energy: -306.886 where: short stacking energy: -123.067 Base-Backbone interact. energy: -1.343 local terms energy: -148.090278 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -28.395 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -387.943978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.943978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.258278 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -107.163 Base-Backbone interact. energy: 1.637 local terms energy: -153.398538 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -26.370 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -363.631171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.662519 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.723 local terms energy: -118.854661 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -15.745 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -376.183108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.183108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415660 (E_RNA) where: Base-Base interactions energy: -229.943 where: short stacking energy: -82.911 Base-Backbone interact. energy: 1.226 local terms energy: -147.699388 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -22.347 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -352.152181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.152181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.271942 (E_RNA) where: Base-Base interactions energy: -221.406 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.931 local terms energy: -129.935688 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -12.182 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -587.155536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379070 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.843 local terms energy: -186.090145 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -54.539 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: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -559.916355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070149 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.550 local terms energy: -178.080308 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -43.111 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -535.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535386 (E_RNA) where: Base-Base interactions energy: -350.946 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.584 local terms energy: -184.005576 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -41.949 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -489.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394594 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.541 local terms energy: -174.225668 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.341 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -471.317539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.317539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600803 (E_RNA) where: Base-Base interactions energy: -301.746 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.136 local terms energy: -169.719288 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -34.594 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -474.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.251248 (E_RNA) where: Base-Base interactions energy: -307.075 where: short stacking energy: -117.915 Base-Backbone interact. energy: -0.304 local terms energy: -167.872681 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.797 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -395.590331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.590331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.623167 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -101.957 Base-Backbone interact. energy: -1.377 local terms energy: -134.132040 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -22.608 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -366.055602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.901165 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.314 local terms energy: -141.800665 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -27.423 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -371.450115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258068 (E_RNA) where: Base-Base interactions energy: -232.995 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.971 local terms energy: -138.292351 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -17.199 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -354.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.581981 (E_RNA) where: Base-Base interactions energy: -225.397 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.457 local terms energy: -128.727554 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -25.091 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -572.180400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259215 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.499 local terms energy: -186.255125 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -48.854 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -561.260854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725270 (E_RNA) where: Base-Base interactions energy: -367.157 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.497 local terms energy: -194.071949 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -46.285 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -533.835913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063278 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -147.948 Base-Backbone interact. energy: 0.113 local terms energy: -175.051296 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.322 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -486.318660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.318660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.378912 (E_RNA) where: Base-Base interactions energy: -317.881 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.206 local terms energy: -168.292782 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -39.004 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -491.004110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.004110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.182951 (E_RNA) where: Base-Base interactions energy: -318.828 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.467 local terms energy: -171.887470 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -39.923 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -469.344210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.344210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.418990 (E_RNA) where: Base-Base interactions energy: -299.851 where: short stacking energy: -121.400 Base-Backbone interact. energy: -1.396 local terms energy: -168.171268 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -34.574 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -385.785581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.785581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168089 (E_RNA) where: Base-Base interactions energy: -243.400 where: short stacking energy: -91.045 Base-Backbone interact. energy: -0.381 local terms energy: -142.386510 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -19.645 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -385.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.417671 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -110.545 Base-Backbone interact. energy: -0.661 local terms energy: -129.518105 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -20.304 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -352.169263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.169263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.497317 (E_RNA) where: Base-Base interactions energy: -224.458 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.155 local terms energy: -127.884972 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -22.815 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -352.204070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.204070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.635196 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -93.954 Base-Backbone interact. energy: -1.487 local terms energy: -138.252699 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -25.081 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -574.876922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978105 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -157.248 Base-Backbone interact. energy: 1.320 local terms energy: -185.113675 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -48.935 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -566.318243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468048 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -146.082 Base-Backbone interact. energy: 0.528 local terms energy: -191.788587 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -47.081 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: 381 Temperature: 1.000000 Total energy: -520.700021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.817583 (E_RNA) where: Base-Base interactions energy: -345.683 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.316 local terms energy: -174.818688 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -43.461 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -510.333573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640665 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.063 local terms energy: -184.942444 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -43.780 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -471.379636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.379636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.920409 (E_RNA) where: Base-Base interactions energy: -306.432 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.196 local terms energy: -165.292608 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.806 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -455.186776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.186776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.296252 (E_RNA) where: Base-Base interactions energy: -304.646 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.863 local terms energy: -149.787144 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.491 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -407.853408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.853408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.253614 (E_RNA) where: Base-Base interactions energy: -254.124 where: short stacking energy: -120.633 Base-Backbone interact. energy: 0.864 local terms energy: -154.993015 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -26.538 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -407.271506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.271506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.356562 (E_RNA) where: Base-Base interactions energy: -264.505 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.617 local terms energy: -142.234333 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -21.754 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -383.998329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.998329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388053 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -104.219 Base-Backbone interact. energy: 1.057 local terms energy: -123.505317 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -22.914 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -360.971443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.971443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.380737 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.145 local terms energy: -118.900363 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -21.820 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: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -584.587153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653865 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.948 local terms energy: -183.784167 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -46.739 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: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -566.570262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160935 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.300 local terms energy: -183.937305 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.806 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -527.345105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.532993 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.425 local terms energy: -179.345739 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -43.509 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -504.765112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.765112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.360509 (E_RNA) where: Base-Base interactions energy: -317.118 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.013 local terms energy: -188.229559 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.307 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -450.249148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.249148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.972598 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -125.044 Base-Backbone interact. energy: 0.656 local terms energy: -170.597173 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.723 (S_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: 382 Temperature: 1.150000 Total energy: -469.214394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.214394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.247528 (E_RNA) where: Base-Base interactions energy: -291.520 where: short stacking energy: -117.795 Base-Backbone interact. energy: 0.515 local terms energy: -178.242858 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -38.312 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -394.032907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.032907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.697143 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -103.224 Base-Backbone interact. energy: 0.093 local terms energy: -152.688333 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -23.649 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -378.641370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.641370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112964 (E_RNA) where: Base-Base interactions energy: -231.821 where: short stacking energy: -98.861 Base-Backbone interact. energy: -1.095 local terms energy: -146.196642 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -22.704 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -374.503965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.229634 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.411 local terms energy: -135.184043 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.726 (S_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: 382 Temperature: 1.350000 Total energy: -363.453393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.453393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.262911 (E_RNA) where: Base-Base interactions energy: -237.375 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.377 local terms energy: -126.510337 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -585.560996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.560996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769654 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -151.893 Base-Backbone interact. energy: 0.106 local terms energy: -199.192001 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.844 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -551.436702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531290 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -152.435 Base-Backbone interact. energy: 0.543 local terms energy: -170.608726 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.977 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -555.290358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403585 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.250 local terms energy: -183.703344 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.000 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: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -483.589825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.589825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.065024 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.412 local terms energy: -164.759864 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.475 (S_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: 383 Temperature: 1.100000 Total energy: -465.943791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.943791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.250888 (E_RNA) where: Base-Base interactions energy: -290.855 where: short stacking energy: -126.989 Base-Backbone interact. energy: -1.010 local terms energy: -174.385647 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -41.770 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -454.014508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.014508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.557166 (E_RNA) where: Base-Base interactions energy: -279.537 where: short stacking energy: -122.543 Base-Backbone interact. energy: 0.270 local terms energy: -175.290438 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -38.108 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: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -404.247166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.247166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453538 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -104.500 Base-Backbone interact. energy: 0.024 local terms energy: -143.437367 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -27.605 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -391.459322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.459322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176038 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.440 local terms energy: -144.916009 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -27.146 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -371.562731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.658433 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -94.413 Base-Backbone interact. energy: 0.320 local terms energy: -140.204333 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -30.208 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -356.213832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.213832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.810412 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -87.449 Base-Backbone interact. energy: 0.341 local terms energy: -139.620621 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -24.587 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -573.469469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579925 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.561 local terms energy: -190.288082 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.724 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -565.303658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554293 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.176 local terms energy: -187.786019 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -49.105 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -576.184911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.184911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223580 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -155.693 Base-Backbone interact. energy: 1.634 local terms energy: -184.904937 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.877 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -491.695271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.695271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746186 (E_RNA) where: Base-Base interactions energy: -319.124 where: short stacking energy: -135.671 Base-Backbone interact. energy: 1.650 local terms energy: -174.271943 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.545 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -467.839576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.839576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271637 (E_RNA) where: Base-Base interactions energy: -305.005 where: short stacking energy: -128.218 Base-Backbone interact. energy: 0.039 local terms energy: -163.305186 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -36.297 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -459.461926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.950488 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -124.151 Base-Backbone interact. energy: -0.063 local terms energy: -166.077826 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -42.150 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -407.002418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.002418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.156271 (E_RNA) where: Base-Base interactions energy: -251.073 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.716 local terms energy: -155.367825 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -32.481 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: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -376.947723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.947723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.382766 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -98.884 Base-Backbone interact. energy: -1.333 local terms energy: -139.608287 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -25.156 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -396.257801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.257801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.529441 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -109.260 Base-Backbone interact. energy: 2.005 local terms energy: -128.652840 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -33.551 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -359.552432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.552432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.832671 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -87.732 Base-Backbone interact. energy: 1.473 local terms energy: -131.777205 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -22.617 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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -578.386254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650020 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -155.818 Base-Backbone interact. energy: 1.246 local terms energy: -197.676086 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -49.007 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -570.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085371 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -159.100 Base-Backbone interact. energy: -2.525 local terms energy: -182.021474 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -47.286 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: 385 Temperature: 1.000000 Total energy: -565.616777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862084 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.156 local terms energy: -188.889703 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.917 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -481.390674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.390674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.579660 (E_RNA) where: Base-Base interactions energy: -311.878 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.851 local terms energy: -168.851412 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -41.367 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -474.274475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.274475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.318297 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -129.984 Base-Backbone interact. energy: -1.693 local terms energy: -162.560770 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -42.432 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -447.377240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.377240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.666940 (E_RNA) where: Base-Base interactions energy: -278.120 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.018 local terms energy: -169.528118 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -32.013 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -395.654216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.654216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763262 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -114.125 Base-Backbone interact. energy: 0.362 local terms energy: -134.903289 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -21.082 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -424.501223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.501223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.869431 (E_RNA) where: Base-Base interactions energy: -280.504 where: short stacking energy: -114.423 Base-Backbone interact. energy: 0.834 local terms energy: -145.199186 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -31.909 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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -377.809786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.830804 (E_RNA) where: Base-Base interactions energy: -239.214 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.248 local terms energy: -138.368555 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -26.838 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -370.340520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.364113 (E_RNA) where: Base-Base interactions energy: -220.538 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.311 local terms energy: -149.514876 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -22.965 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: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -584.650591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.722860 (E_RNA) where: Base-Base interactions energy: -381.074 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.869 local terms energy: -202.779445 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -49.162 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -568.300282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431459 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -159.562 Base-Backbone interact. energy: -1.352 local terms energy: -187.672549 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -49.847 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: 386 Temperature: 1.000000 Total energy: -557.574244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717381 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.215 local terms energy: -185.914080 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.947 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -511.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.133928 (E_RNA) where: Base-Base interactions energy: -349.990 where: short stacking energy: -136.224 Base-Backbone interact. energy: -0.619 local terms energy: -160.525252 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -39.145 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -439.300311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.300311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.566035 (E_RNA) where: Base-Base interactions energy: -277.439 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.134 local terms energy: -161.993021 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -35.744 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: 386 Temperature: 1.150000 Total energy: -443.857594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.857594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.479483 (E_RNA) where: Base-Base interactions energy: -304.404 where: short stacking energy: -136.850 Base-Backbone interact. energy: -1.292 local terms energy: -138.783434 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -32.639 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -453.053765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.053765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.353385 (E_RNA) where: Base-Base interactions energy: -298.905 where: short stacking energy: -118.786 Base-Backbone interact. energy: 1.403 local terms energy: -155.851133 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -33.046 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: 386 Temperature: 1.250000 Total energy: -370.739671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.977510 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.552 local terms energy: -127.348782 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -18.172 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -360.222221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.222221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.265828 (E_RNA) where: Base-Base interactions energy: -227.040 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.495 local terms energy: -132.731354 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -28.882 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -396.337437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.337437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.580479 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.830 local terms energy: -139.924808 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -28.563 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -582.698658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711580 (E_RNA) where: Base-Base interactions energy: -391.438 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.781 local terms energy: -190.492025 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -49.668 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -566.398440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503100 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.353 local terms energy: -178.370831 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -43.568 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -557.487454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.971350 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -139.669 Base-Backbone interact. energy: 0.124 local terms energy: -191.305231 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -48.000 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -518.789712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.022611 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -138.819 Base-Backbone interact. energy: -1.149 local terms energy: -177.857411 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.582 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -443.699716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.699716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.720165 (E_RNA) where: Base-Base interactions energy: -285.947 where: short stacking energy: -128.256 Base-Backbone interact. energy: 0.467 local terms energy: -158.240470 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -42.055 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: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -467.937812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.170699 (E_RNA) where: Base-Base interactions energy: -314.892 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.967 local terms energy: -152.312117 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -38.440 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -422.865311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.865311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043017 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.416 local terms energy: -158.352553 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -32.431 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -391.261566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.261566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490758 (E_RNA) where: Base-Base interactions energy: -250.670 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.778 local terms energy: -140.042835 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -24.043 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -381.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.074606 (E_RNA) where: Base-Base interactions energy: -246.041 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.601 local terms energy: -135.432801 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -27.084 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -365.630980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.630980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.664688 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.431 local terms energy: -136.489180 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -21.644 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -579.168008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.168008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186120 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -157.043 Base-Backbone interact. energy: 0.946 local terms energy: -185.643742 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.883 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -575.481648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670874 (E_RNA) where: Base-Base interactions energy: -388.800 where: short stacking energy: -148.629 Base-Backbone interact. energy: 0.990 local terms energy: -187.861269 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -50.840 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -553.864738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994028 (E_RNA) where: Base-Base interactions energy: -368.665 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.319 local terms energy: -185.010638 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.486 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -525.701282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.701282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808389 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.541 local terms energy: -153.746034 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -42.776 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -469.775131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.014290 (E_RNA) where: Base-Base interactions energy: -308.311 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.294 local terms energy: -161.409367 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -33.857 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -463.484815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.484815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.921625 (E_RNA) where: Base-Base interactions energy: -290.382 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.642 local terms energy: -172.897986 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -42.224 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -392.020526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.020526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342013 (E_RNA) where: Base-Base interactions energy: -232.479 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.361 local terms energy: -159.501532 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -25.020 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: 388 Temperature: 1.250000 Total energy: -439.142711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.142711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.420769 (E_RNA) where: Base-Base interactions energy: -292.208 where: short stacking energy: -113.162 Base-Backbone interact. energy: -0.907 local terms energy: -146.305624 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -27.876 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -369.284730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.284730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.440802 (E_RNA) where: Base-Base interactions energy: -239.235 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.037 local terms energy: -130.169323 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -33.597 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -363.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557959 (E_RNA) where: Base-Base interactions energy: -222.066 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.274 local terms energy: -141.217255 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -20.986 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -575.939822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129208 (E_RNA) where: Base-Base interactions energy: -390.399 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.034 local terms energy: -185.695805 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.118 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -577.747018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934750 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -152.292 Base-Backbone interact. energy: -1.347 local terms energy: -184.944092 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -51.324 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -556.639876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.639876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708349 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.557 local terms energy: -186.432357 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -43.622 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: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -526.414483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776071 (E_RNA) where: Base-Base interactions energy: -342.875 where: short stacking energy: -140.294 Base-Backbone interact. energy: 0.752 local terms energy: -184.653115 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -46.818 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -500.102823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148199 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.453 local terms energy: -186.260486 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.689 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -467.399176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.399176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.779340 (E_RNA) where: Base-Base interactions energy: -296.510 where: short stacking energy: -121.208 Base-Backbone interact. energy: 0.001 local terms energy: -171.270638 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -42.555 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: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -403.067736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.067736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.247514 (E_RNA) where: Base-Base interactions energy: -271.566 where: short stacking energy: -104.893 Base-Backbone interact. energy: 3.267 local terms energy: -134.948604 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -24.892 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -398.867923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.867923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.033120 (E_RNA) where: Base-Base interactions energy: -248.062 where: short stacking energy: -92.808 Base-Backbone interact. energy: -1.128 local terms energy: -149.842890 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -20.728 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -359.157829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.157829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.358681 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -93.664 Base-Backbone interact. energy: 1.742 local terms energy: -127.447288 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -17.296 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -346.805710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891641 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -88.861 Base-Backbone interact. energy: 0.365 local terms energy: -126.591629 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -16.872 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -570.698080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760321 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -161.760 Base-Backbone interact. energy: -1.245 local terms energy: -185.788560 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -50.192 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -560.316637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520793 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.307 local terms energy: -176.341321 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.205 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -551.621036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795094 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.736 local terms energy: -180.641094 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -44.999 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -532.139517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378648 (E_RNA) where: Base-Base interactions energy: -359.633 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.571 local terms energy: -172.174185 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -43.825 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -481.296526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.296526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.555664 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.295 local terms energy: -173.527908 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -37.513 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -447.278540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.278540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.826825 (E_RNA) where: Base-Base interactions energy: -285.868 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.615 local terms energy: -161.344232 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -33.076 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -395.808730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.808730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.068985 (E_RNA) where: Base-Base interactions energy: -272.210 where: short stacking energy: -104.802 Base-Backbone interact. energy: -1.445 local terms energy: -122.413894 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -26.503 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: 390 Temperature: 1.250000 Total energy: -391.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.685262 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.945 local terms energy: -134.059844 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -22.134 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -367.721770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.721770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177285 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -102.557 Base-Backbone interact. energy: -1.008 local terms energy: -145.044898 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -27.228 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -356.827312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.523607 (E_RNA) where: Base-Base interactions energy: -229.836 where: short stacking energy: -93.594 Base-Backbone interact. energy: 3.941 local terms energy: -131.628553 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -28.778 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -581.003246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195338 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -139.313 Base-Backbone interact. energy: -1.640 local terms energy: -196.455742 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -46.094 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -583.958837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091278 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.162 local terms energy: -191.991321 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -46.220 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -554.193405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273369 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.555 local terms energy: -188.798157 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -47.440 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -529.332165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.332165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.501348 (E_RNA) where: Base-Base interactions energy: -353.904 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.823 local terms energy: -174.774076 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -41.316 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -457.012965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.012965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.049251 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -119.449 Base-Backbone interact. energy: 0.170 local terms energy: -168.108465 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -36.575 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -453.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.672648 (E_RNA) where: Base-Base interactions energy: -292.604 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.177 local terms energy: -160.892277 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -37.604 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -391.707944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.707944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958275 (E_RNA) where: Base-Base interactions energy: -249.822 where: short stacking energy: -95.225 Base-Backbone interact. energy: -3.122 local terms energy: -139.013521 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -23.133 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -375.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.774850 (E_RNA) where: Base-Base interactions energy: -242.685 where: short stacking energy: -106.492 Base-Backbone interact. energy: 0.637 local terms energy: -133.726673 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -21.037 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -385.544486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.544486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.597295 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -97.342 Base-Backbone interact. energy: -1.704 local terms energy: -158.225522 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -24.120 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -344.297393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.297393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.201791 (E_RNA) where: Base-Base interactions energy: -211.386 where: short stacking energy: -78.265 Base-Backbone interact. energy: -1.065 local terms energy: -132.750591 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -570.757346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814442 (E_RNA) where: Base-Base interactions energy: -388.046 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.090 local terms energy: -182.677948 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -45.774 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -574.774606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098462 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.426 local terms energy: -193.056868 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -53.435 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: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -544.295888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.295888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568102 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -139.797 Base-Backbone interact. energy: -1.013 local terms energy: -181.581201 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -43.041 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -552.611218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.611218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.859800 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -152.945 Base-Backbone interact. energy: -1.731 local terms energy: -169.357115 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -46.463 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: 392 Temperature: 1.100000 Total energy: -469.566073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.566073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.710952 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -131.153 Base-Backbone interact. energy: 0.246 local terms energy: -162.822519 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -38.641 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -422.047341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.047341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.628230 (E_RNA) where: Base-Base interactions energy: -281.944 where: short stacking energy: -122.478 Base-Backbone interact. energy: -1.000 local terms energy: -139.684096 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -32.567 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -405.680717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.680717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.807223 (E_RNA) where: Base-Base interactions energy: -263.589 where: short stacking energy: -112.778 Base-Backbone interact. energy: 5.535 local terms energy: -147.753134 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -29.440 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -369.925531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.992230 (E_RNA) where: Base-Base interactions energy: -235.910 where: short stacking energy: -97.026 Base-Backbone interact. energy: -0.679 local terms energy: -133.403219 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -15.537 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -395.737966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.737966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.012884 (E_RNA) where: Base-Base interactions energy: -265.237 where: short stacking energy: -113.253 Base-Backbone interact. energy: 1.349 local terms energy: -132.124812 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -34.095 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -351.550555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.550555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741772 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -84.441 Base-Backbone interact. energy: 0.250 local terms energy: -130.323854 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -19.237 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -585.245366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365109 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.124 local terms energy: -194.055464 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -47.412 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -566.736099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781874 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -150.942 Base-Backbone interact. energy: -1.955 local terms energy: -179.743207 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.967 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -583.651889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800151 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.400 local terms energy: -195.614371 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.824 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -534.536113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.536113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.763340 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.831 local terms energy: -176.740928 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -45.465 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: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -478.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.757735 (E_RNA) where: Base-Base interactions energy: -311.793 where: short stacking energy: -132.176 Base-Backbone interact. energy: -1.352 local terms energy: -165.612010 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -43.071 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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -446.868926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.106942 (E_RNA) where: Base-Base interactions energy: -290.482 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.122 local terms energy: -156.503085 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -31.143 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -455.640241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.640241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.948256 (E_RNA) where: Base-Base interactions energy: -298.425 where: short stacking energy: -124.444 Base-Backbone interact. energy: 0.257 local terms energy: -157.781057 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.102 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -377.887538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.894443 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -92.306 Base-Backbone interact. energy: 0.548 local terms energy: -135.163752 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -17.278 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -363.589854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.889083 (E_RNA) where: Base-Base interactions energy: -221.918 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.014 local terms energy: -141.957323 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -23.941 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -351.348357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.348357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.714505 (E_RNA) where: Base-Base interactions energy: -221.180 where: short stacking energy: -86.818 Base-Backbone interact. energy: -0.599 local terms energy: -129.935773 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -17.276 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -587.462418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685189 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -155.398 Base-Backbone interact. energy: 2.017 local terms energy: -188.878765 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -49.832 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -554.098193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188716 (E_RNA) where: Base-Base interactions energy: -359.255 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.212 local terms energy: -194.720812 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -41.015 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -567.591852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667507 (E_RNA) where: Base-Base interactions energy: -385.622 where: short stacking energy: -157.275 Base-Backbone interact. energy: 0.642 local terms energy: -182.687746 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -50.170 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: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -517.361571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470117 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -149.258 Base-Backbone interact. energy: -1.975 local terms energy: -158.341370 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -42.033 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: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -490.025144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.025144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.269638 (E_RNA) where: Base-Base interactions energy: -311.181 where: short stacking energy: -132.329 Base-Backbone interact. energy: -1.638 local terms energy: -177.450989 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -41.313 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: 394 Temperature: 1.150000 Total energy: -505.473033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.570682 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.914 local terms energy: -178.656339 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -46.009 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -394.821621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.205191 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -115.275 Base-Backbone interact. energy: -1.410 local terms energy: -130.564290 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -25.862 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -420.149005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.149005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.277665 (E_RNA) where: Base-Base interactions energy: -280.091 where: short stacking energy: -116.463 Base-Backbone interact. energy: 1.093 local terms energy: -141.278938 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -27.246 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: 394 Temperature: 1.300000 Total energy: -368.567088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.567088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.905703 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -98.384 Base-Backbone interact. energy: -0.175 local terms energy: -121.740751 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -15.479 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -366.574648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.574648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.105983 (E_RNA) where: Base-Base interactions energy: -222.916 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.454 local terms energy: -144.736156 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -575.568424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.568424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586419 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.809 local terms energy: -184.019669 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -47.897 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -566.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506425 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -160.185 Base-Backbone interact. energy: 1.249 local terms energy: -197.879238 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.856 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -544.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696587 (E_RNA) where: Base-Base interactions energy: -358.047 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.406 local terms energy: -186.243858 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -43.412 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -542.535159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696161 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -143.091 Base-Backbone interact. energy: -1.700 local terms energy: -173.841999 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -46.288 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -457.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.975268 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -124.048 Base-Backbone interact. energy: 0.599 local terms energy: -160.185427 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -36.534 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: 395 Temperature: 1.150000 Total energy: -503.008493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.008493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.208650 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.807 local terms energy: -166.164653 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.856 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: 395 Temperature: 1.200000 Total energy: -411.921215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.921215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.072421 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -115.870 Base-Backbone interact. energy: 0.169 local terms energy: -145.167365 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -26.894 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -402.274410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.274410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.581245 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -115.426 Base-Backbone interact. energy: -1.627 local terms energy: -141.335751 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -31.768 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -366.411433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.762516 (E_RNA) where: Base-Base interactions energy: -230.349 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.309 local terms energy: -136.103772 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -25.581 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -347.039628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.039628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.334079 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -93.207 Base-Backbone interact. energy: -1.355 local terms energy: -133.241227 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -578.367015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491370 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.252 local terms energy: -190.142187 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -52.651 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -557.946445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.946445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289625 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -155.054 Base-Backbone interact. energy: -1.183 local terms energy: -179.800761 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.490 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -540.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610730 (E_RNA) where: Base-Base interactions energy: -351.713 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.534 local terms energy: -188.364508 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -42.075 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -530.440094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.999517 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -141.001 Base-Backbone interact. energy: 0.544 local terms energy: -169.847811 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -45.867 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -476.314255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.314255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.588499 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -119.745 Base-Backbone interact. energy: -1.388 local terms energy: -166.184182 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -37.601 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -428.898568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.898568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.939761 (E_RNA) where: Base-Base interactions energy: -276.506 where: short stacking energy: -120.138 Base-Backbone interact. energy: -1.520 local terms energy: -150.914356 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -30.933 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -409.241024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.241024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.313336 (E_RNA) where: Base-Base interactions energy: -258.292 where: short stacking energy: -109.085 Base-Backbone interact. energy: 0.975 local terms energy: -151.996309 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -28.821 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -387.844306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.844306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029470 (E_RNA) where: Base-Base interactions energy: -233.721 where: short stacking energy: -103.328 Base-Backbone interact. energy: -2.547 local terms energy: -151.762254 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -27.641 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -362.942323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.942323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001234 (E_RNA) where: Base-Base interactions energy: -237.872 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.362 local terms energy: -124.767434 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -22.615 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -349.189557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.189557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.422838 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -92.676 Base-Backbone interact. energy: -1.850 local terms energy: -109.799694 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -2.213 tors. eta vs tors. theta energy: -16.682 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -589.582878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.582878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653760 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -160.167 Base-Backbone interact. energy: -1.086 local terms energy: -181.536875 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -46.326 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: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -561.852467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.852467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489034 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.247 local terms energy: -187.627778 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -52.417 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -544.948820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100143 (E_RNA) where: Base-Base interactions energy: -354.187 where: short stacking energy: -148.165 Base-Backbone interact. energy: -1.136 local terms energy: -189.777103 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -45.319 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -517.657226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.666412 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.436 local terms energy: -163.160763 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.009 (S_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: 397 Temperature: 1.100000 Total energy: -527.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682948 (E_RNA) where: Base-Base interactions energy: -351.436 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.768 local terms energy: -175.478710 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -45.657 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -410.530819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.530819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.729106 (E_RNA) where: Base-Base interactions energy: -271.243 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.207 local terms energy: -139.279348 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -26.290 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: 397 Temperature: 1.200000 Total energy: -410.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.198637 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -108.384 Base-Backbone interact. energy: 0.048 local terms energy: -154.256603 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.082 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -365.541908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927104 (E_RNA) where: Base-Base interactions energy: -225.863 where: short stacking energy: -91.288 Base-Backbone interact. energy: -0.592 local terms energy: -139.471364 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -19.830 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -373.733208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.150285 (E_RNA) where: Base-Base interactions energy: -227.052 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.106 local terms energy: -146.992608 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -20.336 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: 397 Temperature: 1.350000 Total energy: -343.162791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.162791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.626409 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -92.262 Base-Backbone interact. energy: -0.569 local terms energy: -125.624378 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -15.286 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -587.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242915 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.053 local terms energy: -194.242932 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -53.388 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -552.964834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.964834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044810 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.649 local terms energy: -191.212213 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -42.883 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -529.386356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.386356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037193 (E_RNA) where: Base-Base interactions energy: -351.178 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.646 local terms energy: -178.213438 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -37.213 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -541.998659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085403 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -145.193 Base-Backbone interact. energy: 1.735 local terms energy: -176.784245 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -44.713 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -477.876864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.419776 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -125.820 Base-Backbone interact. energy: 0.364 local terms energy: -164.627494 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -42.060 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -391.234474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.496075 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -113.005 Base-Backbone interact. energy: -0.668 local terms energy: -146.441200 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -30.757 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: 398 Temperature: 1.200000 Total energy: -388.188359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.255293 (E_RNA) where: Base-Base interactions energy: -242.085 where: short stacking energy: -111.619 Base-Backbone interact. energy: -1.435 local terms energy: -144.735901 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -23.250 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: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -343.612287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.612287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.034413 (E_RNA) where: Base-Base interactions energy: -204.502 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.910 local terms energy: -138.622521 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -16.294 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: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -350.949081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.949081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.062847 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.823 local terms energy: -124.296989 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -21.851 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -356.980159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.980159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.140361 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.543 local terms energy: -123.280764 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -15.109 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -585.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229909 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -154.116 Base-Backbone interact. energy: 1.508 local terms energy: -191.628140 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -45.772 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -552.653961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835074 (E_RNA) where: Base-Base interactions energy: -359.935 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.272 local terms energy: -192.627844 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -44.002 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: 399 Temperature: 1.000000 Total energy: -552.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316817 (E_RNA) where: Base-Base interactions energy: -356.946 where: short stacking energy: -147.416 Base-Backbone interact. energy: -1.497 local terms energy: -194.873859 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -49.576 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -491.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.956652 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.603 local terms energy: -164.047798 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.877 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: 399 Temperature: 1.100000 Total energy: -505.215418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307946 (E_RNA) where: Base-Base interactions energy: -337.258 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.110 local terms energy: -167.940720 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -41.613 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -389.115920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.115920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.276956 (E_RNA) where: Base-Base interactions energy: -239.060 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.271 local terms energy: -149.945918 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -23.302 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -391.903106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.903106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052393 (E_RNA) where: Base-Base interactions energy: -238.922 where: short stacking energy: -110.168 Base-Backbone interact. energy: 1.036 local terms energy: -154.165962 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -26.105 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -382.647832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943152 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.482 local terms energy: -147.878185 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -23.320 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -360.766974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.766974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.379195 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -96.367 Base-Backbone interact. energy: 5.285 local terms energy: -127.826472 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -17.515 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -353.905108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.971964 (E_RNA) where: Base-Base interactions energy: -220.661 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.074 local terms energy: -133.237831 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -16.860 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -582.057816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165534 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.387 local terms energy: -185.572152 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -48.790 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -556.412438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445076 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -153.213 Base-Backbone interact. energy: 1.118 local terms energy: -188.574597 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -46.126 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -537.227423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316278 (E_RNA) where: Base-Base interactions energy: -352.841 where: short stacking energy: -146.534 Base-Backbone interact. energy: 0.146 local terms energy: -184.621664 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -43.920 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -507.872214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110218 (E_RNA) where: Base-Base interactions energy: -335.454 where: short stacking energy: -138.564 Base-Backbone interact. energy: 0.350 local terms energy: -173.006034 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.677 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -525.170565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.170565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286606 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -145.745 Base-Backbone interact. energy: 1.608 local terms energy: -161.157880 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -42.429 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -417.455681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.455681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.590938 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -113.460 Base-Backbone interact. energy: -1.749 local terms energy: -149.869694 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -28.905 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -385.430610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.917651 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.165 local terms energy: -134.853246 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -25.154 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: 400 Temperature: 1.250000 Total energy: -385.113545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508530 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.486 local terms energy: -132.043349 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -25.455 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -357.070033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.070033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.277464 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.348 local terms energy: -138.243875 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -22.883 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -371.100580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.100580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.325600 (E_RNA) where: Base-Base interactions energy: -229.772 where: short stacking energy: -90.482 Base-Backbone interact. energy: -0.439 local terms energy: -141.113755 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -21.408 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.837663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108888 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.633 local terms energy: -194.852012 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.173 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -554.426451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426736 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.093 local terms energy: -187.420535 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -530.041811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102076 (E_RNA) where: Base-Base interactions energy: -353.178 where: short stacking energy: -149.651 Base-Backbone interact. energy: 2.245 local terms energy: -179.169261 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -38.412 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -517.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025657 (E_RNA) where: Base-Base interactions energy: -351.851 where: short stacking energy: -135.161 Base-Backbone interact. energy: -1.173 local terms energy: -164.001626 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -36.605 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -464.207277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.207277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.387848 (E_RNA) where: Base-Base interactions energy: -311.281 where: short stacking energy: -124.633 Base-Backbone interact. energy: 1.924 local terms energy: -155.030837 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -33.873 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -444.784416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.144104 (E_RNA) where: Base-Base interactions energy: -289.577 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.288 local terms energy: -155.278936 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -35.496 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -414.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.296520 (E_RNA) where: Base-Base interactions energy: -260.960 where: short stacking energy: -113.537 Base-Backbone interact. energy: 0.202 local terms energy: -153.537807 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -34.257 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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -386.531588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.531588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.612199 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.536 local terms energy: -144.913480 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -19.526 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -358.779360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.779360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.513223 (E_RNA) where: Base-Base interactions energy: -228.469 where: short stacking energy: -96.494 Base-Backbone interact. energy: -1.734 local terms energy: -129.310691 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -20.229 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -350.798195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.798195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.243238 (E_RNA) where: Base-Base interactions energy: -223.126 where: short stacking energy: -90.808 Base-Backbone interact. energy: 0.318 local terms energy: -128.435633 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -17.169 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.455574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575778 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.481 local terms energy: -187.233787 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -50.580 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -564.668766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872559 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.043 local terms energy: -193.896172 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -50.416 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -516.303779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.303779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654966 (E_RNA) where: Base-Base interactions energy: -346.102 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.385 local terms energy: -170.168442 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -37.638 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -506.491788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.764756 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.469 local terms energy: -166.968654 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.287 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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -476.193880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.193880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.258323 (E_RNA) where: Base-Base interactions energy: -307.346 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.204 local terms energy: -168.708547 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.667 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -462.721416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.721416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.988185 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.868 local terms energy: -151.817515 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -34.787 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -408.680399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.680399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.770145 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.660 local terms energy: -154.907143 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -27.203 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -416.590810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.590810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.697826 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -96.537 Base-Backbone interact. energy: -1.524 local terms energy: -153.987148 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -25.081 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -374.056100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.223980 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -97.736 Base-Backbone interact. energy: 2.114 local terms energy: -134.702472 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -24.871 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -362.714484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.714484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.876935 (E_RNA) where: Base-Base interactions energy: -219.685 where: short stacking energy: -82.247 Base-Backbone interact. energy: 1.706 local terms energy: -144.898325 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -21.001 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: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -585.780919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991022 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -161.842 Base-Backbone interact. energy: 0.378 local terms energy: -190.479191 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -540.367407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.531136 (E_RNA) where: Base-Base interactions energy: -370.577 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.375 local terms energy: -169.578582 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.520 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -543.723395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859774 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.126 local terms energy: -187.505904 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.671 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: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -466.788733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.788733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.897960 (E_RNA) where: Base-Base interactions energy: -299.529 where: short stacking energy: -122.093 Base-Backbone interact. energy: -0.110 local terms energy: -167.258977 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -36.284 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -508.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.131420 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.880 local terms energy: -167.977028 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -40.719 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -437.998029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.998029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.046425 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.208 local terms energy: -153.610271 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -31.769 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -394.082769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.596946 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -100.283 Base-Backbone interact. energy: 1.103 local terms energy: -148.948133 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -22.708 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -405.621559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.621559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.774978 (E_RNA) where: Base-Base interactions energy: -247.666 where: short stacking energy: -107.367 Base-Backbone interact. energy: -1.158 local terms energy: -156.950850 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -31.552 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -352.925980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.440474 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -89.366 Base-Backbone interact. energy: -1.489 local terms energy: -122.904312 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -17.806 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -358.303796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.303796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.739803 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -89.096 Base-Backbone interact. energy: -1.765 local terms energy: -142.026082 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -26.130 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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -589.235712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279516 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -154.089 Base-Backbone interact. energy: -2.319 local terms energy: -193.180180 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -51.520 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -547.489067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502250 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -139.148 Base-Backbone interact. energy: 1.274 local terms energy: -179.684599 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -35.027 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -546.995645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.995645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146372 (E_RNA) where: Base-Base interactions energy: -364.878 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.614 local terms energy: -181.653819 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -39.305 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: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -478.883524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149800 (E_RNA) where: Base-Base interactions energy: -315.438 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.503 local terms energy: -163.209234 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -38.273 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -509.840952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954773 (E_RNA) where: Base-Base interactions energy: -337.268 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.162 local terms energy: -172.524079 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -37.199 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -436.142394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.142394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193741 (E_RNA) where: Base-Base interactions energy: -282.779 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.082 local terms energy: -153.332014 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -38.229 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: 404 Temperature: 1.200000 Total energy: -440.600843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.600843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.693339 (E_RNA) where: Base-Base interactions energy: -278.152 where: short stacking energy: -108.943 Base-Backbone interact. energy: -0.818 local terms energy: -161.723031 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -32.318 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -394.946840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.946840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.165951 (E_RNA) where: Base-Base interactions energy: -239.821 where: short stacking energy: -99.806 Base-Backbone interact. energy: -2.262 local terms energy: -153.082849 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -20.728 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -352.406571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.406571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.980396 (E_RNA) where: Base-Base interactions energy: -202.932 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.156 local terms energy: -149.891609 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -16.979 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -346.464517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.464517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516089 (E_RNA) where: Base-Base interactions energy: -226.565 where: short stacking energy: -90.867 Base-Backbone interact. energy: 0.069 local terms energy: -121.020045 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -16.311 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -581.241371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778278 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -168.751 Base-Backbone interact. energy: -1.709 local terms energy: -184.677578 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -54.814 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -540.680752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.680752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962095 (E_RNA) where: Base-Base interactions energy: -361.997 where: short stacking energy: -148.990 Base-Backbone interact. energy: 1.155 local terms energy: -180.120416 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -46.785 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: 405 Temperature: 1.000000 Total energy: -534.440599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712497 (E_RNA) where: Base-Base interactions energy: -345.220 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.842 local terms energy: -188.649628 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -46.585 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -527.591069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721832 (E_RNA) where: Base-Base interactions energy: -361.411 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.430 local terms energy: -165.881324 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.725 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: 405 Temperature: 1.100000 Total energy: -479.902859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.902859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.976231 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.235 local terms energy: -170.656468 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -32.178 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -450.872644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.276737 (E_RNA) where: Base-Base interactions energy: -292.226 where: short stacking energy: -122.577 Base-Backbone interact. energy: 1.130 local terms energy: -160.180636 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -37.602 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -425.735140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.735140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.102368 (E_RNA) where: Base-Base interactions energy: -279.941 where: short stacking energy: -106.363 Base-Backbone interact. energy: -1.286 local terms energy: -144.875157 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -28.286 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -393.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719350 (E_RNA) where: Base-Base interactions energy: -238.799 where: short stacking energy: -98.982 Base-Backbone interact. energy: 0.923 local terms energy: -156.843303 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.973 (S_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: 405 Temperature: 1.300000 Total energy: -363.137804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.137804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226390 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.579 local terms energy: -127.404096 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -16.806 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -344.087959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.087959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.811190 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.098 local terms energy: -133.138378 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.671785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037226 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.983 local terms energy: -191.546571 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -52.916 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -548.087740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293301 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -147.074 Base-Backbone interact. energy: -1.053 local terms energy: -180.727261 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -42.424 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: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -526.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.859811 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.193 local terms energy: -173.647169 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -39.767 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -503.350325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.350325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409726 (E_RNA) where: Base-Base interactions energy: -333.259 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.071 local terms energy: -170.079585 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -39.689 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -488.398630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.611238 (E_RNA) where: Base-Base interactions energy: -315.384 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.219 local terms energy: -173.008044 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -39.607 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -452.809909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.809909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.041450 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.072 local terms energy: -156.384152 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -34.619 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -438.899342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.899342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.130043 (E_RNA) where: Base-Base interactions energy: -276.782 where: short stacking energy: -129.476 Base-Backbone interact. energy: 2.469 local terms energy: -164.817188 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -35.588 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -371.814173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.814173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.895713 (E_RNA) where: Base-Base interactions energy: -238.033 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.485 local terms energy: -133.378354 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.422 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -376.382438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.531733 (E_RNA) where: Base-Base interactions energy: -230.955 where: short stacking energy: -99.531 Base-Backbone interact. energy: -1.265 local terms energy: -144.311319 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -20.501 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -379.570075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.570075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.729086 (E_RNA) where: Base-Base interactions energy: -256.886 where: short stacking energy: -113.522 Base-Backbone interact. energy: -0.461 local terms energy: -122.381954 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -31.749 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -593.148846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520398 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.557 local terms energy: -189.182375 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -54.125 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -567.190713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580810 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.124 local terms energy: -191.082835 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -42.105 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -528.079229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119881 (E_RNA) where: Base-Base interactions energy: -345.933 where: short stacking energy: -140.652 Base-Backbone interact. energy: -1.643 local terms energy: -180.544300 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -38.822 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -514.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.484423 (E_RNA) where: Base-Base interactions energy: -336.098 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.290 local terms energy: -178.095886 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -45.078 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -454.633172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.755201 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.273 local terms energy: -156.695113 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -34.385 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -459.278019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.278019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.303983 (E_RNA) where: Base-Base interactions energy: -292.864 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.411 local terms energy: -166.028734 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -35.815 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: 407 Temperature: 1.200000 Total energy: -450.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337244 (E_RNA) where: Base-Base interactions energy: -274.591 where: short stacking energy: -101.348 Base-Backbone interact. energy: -1.660 local terms energy: -174.086684 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -31.574 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -378.028206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.028206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.446581 (E_RNA) where: Base-Base interactions energy: -236.724 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.427 local terms energy: -141.295183 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -29.814 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -353.968950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.217250 (E_RNA) where: Base-Base interactions energy: -208.201 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.507 local terms energy: -145.510072 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -17.307 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -402.561727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.561727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.825149 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.244 local terms energy: -139.818057 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -26.792 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -601.979606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309598 (E_RNA) where: Base-Base interactions energy: -402.388 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.943 local terms energy: -198.978598 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -51.142 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: 408 Temperature: 0.950000 Total energy: -557.056533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.164571 (E_RNA) where: Base-Base interactions energy: -366.615 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.989 local terms energy: -189.560587 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -43.627 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: 408 Temperature: 1.000000 Total energy: -530.185167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.283660 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.164 local terms energy: -173.450170 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -48.839 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -511.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.802985 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -134.987 Base-Backbone interact. energy: 0.078 local terms energy: -165.971700 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -35.365 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -453.298479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.298479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.519479 (E_RNA) where: Base-Base interactions energy: -295.481 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.208 local terms energy: -157.830286 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -31.885 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -449.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.049007 (E_RNA) where: Base-Base interactions energy: -296.340 where: short stacking energy: -130.598 Base-Backbone interact. energy: -0.321 local terms energy: -153.387966 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -36.178 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -443.432359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.432359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.787100 (E_RNA) where: Base-Base interactions energy: -291.705 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.370 local terms energy: -151.711811 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.107 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -400.139190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.139190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.308615 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.221 local terms energy: -137.552375 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -23.183 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -368.633917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.633917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.677767 (E_RNA) where: Base-Base interactions energy: -236.278 where: short stacking energy: -98.811 Base-Backbone interact. energy: 4.623 local terms energy: -137.022790 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -19.854 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -365.183908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.183908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.452124 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -101.459 Base-Backbone interact. energy: 0.381 local terms energy: -138.480602 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -27.821 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -603.263995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450795 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -164.016 Base-Backbone interact. energy: -1.758 local terms energy: -196.270684 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -56.025 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -565.139182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211675 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.208 local terms energy: -181.053084 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.801 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -520.875998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.030629 (E_RNA) where: Base-Base interactions energy: -344.525 where: short stacking energy: -139.953 Base-Backbone interact. energy: -1.738 local terms energy: -174.768144 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -44.465 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -482.784351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.784351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.859364 (E_RNA) where: Base-Base interactions energy: -315.506 where: short stacking energy: -125.874 Base-Backbone interact. energy: 2.321 local terms energy: -169.673953 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -38.543 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -531.888462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946775 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.113 local terms energy: -178.107213 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -45.182 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -447.029832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.029832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.166993 (E_RNA) where: Base-Base interactions energy: -297.273 where: short stacking energy: -127.732 Base-Backbone interact. energy: 0.144 local terms energy: -150.038187 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -33.877 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: 409 Temperature: 1.200000 Total energy: -428.630330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.630330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.159575 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.182 local terms energy: -163.641578 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -34.415 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -372.672054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.861279 (E_RNA) where: Base-Base interactions energy: -234.576 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.201 local terms energy: -138.083919 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -31.652 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -417.489236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.489236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666507 (E_RNA) where: Base-Base interactions energy: -275.106 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.379 local terms energy: -142.180687 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -26.421 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -354.758079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.758079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020363 (E_RNA) where: Base-Base interactions energy: -217.244 where: short stacking energy: -88.066 Base-Backbone interact. energy: 2.296 local terms energy: -140.071882 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -16.138 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -587.995786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009500 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -160.884 Base-Backbone interact. energy: -1.055 local terms energy: -188.192210 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -52.617 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -556.539089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539089 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.880 local terms energy: -177.960606 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -523.792752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.792752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.904290 (E_RNA) where: Base-Base interactions energy: -350.922 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.891 local terms energy: -172.090841 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.376 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -484.408085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.408085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.616270 (E_RNA) where: Base-Base interactions energy: -312.109 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.698 local terms energy: -171.808807 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -33.783 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -506.542594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.542594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665934 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -136.307 Base-Backbone interact. energy: 0.768 local terms energy: -174.430290 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -36.485 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -441.831743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.831743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.905052 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -126.209 Base-Backbone interact. energy: -0.394 local terms energy: -152.637798 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -32.340 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -421.234729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.234729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.443570 (E_RNA) where: Base-Base interactions energy: -275.324 where: short stacking energy: -116.959 Base-Backbone interact. energy: 0.526 local terms energy: -146.645908 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -33.138 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -361.234179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.294313 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -91.300 Base-Backbone interact. energy: 0.504 local terms energy: -125.096563 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -21.383 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -386.848049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.848049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.238768 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.956 local terms energy: -127.763826 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -25.933 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -349.761831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.761831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.508058 (E_RNA) where: Base-Base interactions energy: -214.769 where: short stacking energy: -89.400 Base-Backbone interact. energy: -0.377 local terms energy: -135.361769 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -591.978535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207822 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.119 local terms energy: -199.971585 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -49.952 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: 411 Temperature: 0.950000 Total energy: -557.945271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991816 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.141 local terms energy: -184.301941 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -38.867 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -530.796436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891995 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -144.928 Base-Backbone interact. energy: -0.610 local terms energy: -176.851036 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -44.539 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -512.965329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.965329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024313 (E_RNA) where: Base-Base interactions energy: -354.636 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.356 local terms energy: -158.032094 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -41.977 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -477.666200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.666200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002573 (E_RNA) where: Base-Base interactions energy: -310.887 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.297 local terms energy: -166.818073 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -44.220 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -448.179285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.179285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.271393 (E_RNA) where: Base-Base interactions energy: -287.035 where: short stacking energy: -109.947 Base-Backbone interact. energy: -1.535 local terms energy: -159.702243 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -32.589 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -435.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.648949 (E_RNA) where: Base-Base interactions energy: -278.176 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.391 local terms energy: -157.082338 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -38.606 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -373.196691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.501901 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -104.752 Base-Backbone interact. energy: 0.052 local terms energy: -140.482100 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -28.605 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: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -359.202931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.202931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.550757 (E_RNA) where: Base-Base interactions energy: -224.272 where: short stacking energy: -93.132 Base-Backbone interact. energy: -1.521 local terms energy: -133.758388 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -23.583 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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -346.473129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.473129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.068304 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.635 local terms energy: -114.042130 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -18.296 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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -566.355405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371089 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.297 local terms energy: -185.860222 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -43.783 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -579.571809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934665 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.149 local terms energy: -186.560138 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -50.461 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: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -546.032115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063261 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.346 local terms energy: -184.584486 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -43.237 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -512.152884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217268 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.062 local terms energy: -165.659906 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -35.578 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -483.344205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605767 (E_RNA) where: Base-Base interactions energy: -318.529 where: short stacking energy: -137.145 Base-Backbone interact. energy: 1.609 local terms energy: -166.686246 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -41.136 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -403.110753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.110753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.217734 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -93.476 Base-Backbone interact. energy: 1.149 local terms energy: -150.844926 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -14.106 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -423.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.109149 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.480 local terms energy: -154.923248 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -32.972 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -386.711060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.943907 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -114.038 Base-Backbone interact. energy: -0.511 local terms energy: -133.382360 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -25.158 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -352.098017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.098017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.294873 (E_RNA) where: Base-Base interactions energy: -203.771 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.600 local terms energy: -147.924060 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -18.723 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -347.406489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.406489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.949660 (E_RNA) where: Base-Base interactions energy: -224.772 where: short stacking energy: -95.189 Base-Backbone interact. energy: 1.818 local terms energy: -124.995570 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -20.399 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -573.267938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391327 (E_RNA) where: Base-Base interactions energy: -378.091 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.347 local terms energy: -194.953767 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -43.998 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: 413 Temperature: 0.950000 Total energy: -557.665148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786947 (E_RNA) where: Base-Base interactions energy: -376.909 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.728 local terms energy: -180.149999 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -51.311 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -576.616380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676174 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -154.439 Base-Backbone interact. energy: -0.866 local terms energy: -191.871921 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -48.640 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -502.548167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.548167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.595111 (E_RNA) where: Base-Base interactions energy: -329.341 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.127 local terms energy: -173.127279 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -38.086 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -469.839071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.839071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.961072 (E_RNA) where: Base-Base interactions energy: -309.583 where: short stacking energy: -131.656 Base-Backbone interact. energy: 0.184 local terms energy: -160.561440 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -43.649 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -409.969269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.969269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.361317 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.238 local terms energy: -154.159508 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -28.540 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -388.147553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.147553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223950 (E_RNA) where: Base-Base interactions energy: -228.766 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.456 local terms energy: -159.002117 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -25.358 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -376.284806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.284806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.781506 (E_RNA) where: Base-Base interactions energy: -219.383 where: short stacking energy: -98.533 Base-Backbone interact. energy: 0.793 local terms energy: -158.191247 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -27.554 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -373.475256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.475256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632420 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.927 local terms energy: -147.273457 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -23.929 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -354.955709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.451218 (E_RNA) where: Base-Base interactions energy: -231.018 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.178 local terms energy: -124.255437 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -29.117 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -577.179343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.179343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.347062 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -153.145 Base-Backbone interact. energy: 0.334 local terms energy: -188.140225 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -46.659 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: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -546.067256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240123 (E_RNA) where: Base-Base interactions energy: -364.407 where: short stacking energy: -142.878 Base-Backbone interact. energy: -0.317 local terms energy: -181.515825 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -43.146 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -546.453836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754216 (E_RNA) where: Base-Base interactions energy: -358.955 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.438 local terms energy: -187.361683 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -45.286 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -482.257862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.257862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.310451 (E_RNA) where: Base-Base interactions energy: -317.940 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.625 local terms energy: -163.745305 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -36.491 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -453.520391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.520391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.045159 (E_RNA) where: Base-Base interactions energy: -287.339 where: short stacking energy: -130.330 Base-Backbone interact. energy: -1.201 local terms energy: -165.505107 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -30.600 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -406.667020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.667020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.770603 (E_RNA) where: Base-Base interactions energy: -249.139 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.991 local terms energy: -156.641207 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -36.599 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -381.233118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.259274 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.467 local terms energy: -151.828941 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -32.540 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -412.525895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.525895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.587137 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -99.188 Base-Backbone interact. energy: -1.024 local terms energy: -130.883922 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -22.580 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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -384.946086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.946086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.133854 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -105.890 Base-Backbone interact. energy: 0.775 local terms energy: -142.245174 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -24.478 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: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -368.008925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.008925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041434 (E_RNA) where: Base-Base interactions energy: -230.938 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.598 local terms energy: -136.505113 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -23.059 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -579.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.115581 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.299 local terms energy: -185.097420 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -45.373 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -539.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862783 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -145.022 Base-Backbone interact. energy: 0.515 local terms energy: -181.586733 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -44.029 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -562.115663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.278686 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -149.528 Base-Backbone interact. energy: -2.546 local terms energy: -187.190450 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -51.999 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: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -471.847717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.411959 (E_RNA) where: Base-Base interactions energy: -292.972 where: short stacking energy: -127.139 Base-Backbone interact. energy: 0.351 local terms energy: -179.790593 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -31.955 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -474.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.763651 (E_RNA) where: Base-Base interactions energy: -308.655 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.242 local terms energy: -165.866808 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.898 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -400.255261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.255261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.466275 (E_RNA) where: Base-Base interactions energy: -236.319 where: short stacking energy: -106.743 Base-Backbone interact. energy: -2.004 local terms energy: -162.143084 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -28.337 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -387.618686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.618686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.839974 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -107.497 Base-Backbone interact. energy: 1.009 local terms energy: -143.140624 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -25.696 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: 415 Temperature: 1.250000 Total energy: -378.012010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.012010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.523515 (E_RNA) where: Base-Base interactions energy: -246.026 where: short stacking energy: -91.527 Base-Backbone interact. energy: 0.220 local terms energy: -132.717345 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -23.465 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -374.188664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.188664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.714252 (E_RNA) where: Base-Base interactions energy: -239.636 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.096 local terms energy: -134.981907 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -26.161 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -310.693825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.693825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605969 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -69.470 Base-Backbone interact. energy: 0.604 local terms energy: -126.917629 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.912 (S_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: 416 Temperature: 0.900000 Total energy: -574.948532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958691 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.205 local terms energy: -189.191158 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.010 (S_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: 416 Temperature: 0.950000 Total energy: -549.550410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576322 (E_RNA) where: Base-Base interactions energy: -361.871 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.173 local terms energy: -187.878622 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -44.699 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -558.424556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.424556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794293 (E_RNA) where: Base-Base interactions energy: -360.856 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.827 local terms energy: -197.111286 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -51.250 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -468.473325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.473325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.722467 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.500 local terms energy: -163.666135 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -37.767 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -471.427039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.427039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.649976 (E_RNA) where: Base-Base interactions energy: -313.477 where: short stacking energy: -122.826 Base-Backbone interact. energy: 0.615 local terms energy: -158.787885 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -37.311 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -411.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.802315 (E_RNA) where: Base-Base interactions energy: -261.341 where: short stacking energy: -112.724 Base-Backbone interact. energy: -1.058 local terms energy: -149.403419 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -28.340 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -449.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.058596 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.394 local terms energy: -158.708033 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -28.117 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: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -382.608426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.608426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.706566 (E_RNA) where: Base-Base interactions energy: -243.880 where: short stacking energy: -101.530 Base-Backbone interact. energy: 2.967 local terms energy: -141.793721 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -29.202 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -379.521114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.521114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.847862 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.176 local terms energy: -144.593410 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -28.568 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -352.036604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.039984 (E_RNA) where: Base-Base interactions energy: -219.345 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.889 local terms energy: -132.805841 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 1.003 (S_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: 417 Temperature: 0.900000 Total energy: -559.222273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304876 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -142.276 Base-Backbone interact. energy: -1.724 local terms energy: -185.197601 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -45.893 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -546.245789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260833 (E_RNA) where: Base-Base interactions energy: -357.732 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.771 local terms energy: -187.757889 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -47.418 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -548.301529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.301529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472157 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.684 local terms energy: -191.889123 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -510.395779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.533353 (E_RNA) where: Base-Base interactions energy: -326.020 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.209 local terms energy: -184.303795 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -42.385 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: 417 Temperature: 1.100000 Total energy: -461.839897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.839897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191831 (E_RNA) where: Base-Base interactions energy: -292.649 where: short stacking energy: -120.583 Base-Backbone interact. energy: 1.778 local terms energy: -171.320961 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -35.040 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -452.620623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.620623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.651541 (E_RNA) where: Base-Base interactions energy: -298.401 where: short stacking energy: -122.046 Base-Backbone interact. energy: -0.772 local terms energy: -153.478986 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -25.035 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -396.900069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.900069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.013791 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -99.905 Base-Backbone interact. energy: -1.001 local terms energy: -153.668228 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -22.336 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -381.361608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.361608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658184 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.349 local terms energy: -158.901224 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -33.957 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -370.231942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.398648 (E_RNA) where: Base-Base interactions energy: -224.472 where: short stacking energy: -101.269 Base-Backbone interact. energy: -0.252 local terms energy: -146.674929 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 1.167 (S_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: 417 Temperature: 1.350000 Total energy: -360.468918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.468918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.698298 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -100.461 Base-Backbone interact. energy: 0.246 local terms energy: -125.707909 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -21.563 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -575.763344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.908568 (E_RNA) where: Base-Base interactions energy: -384.240 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.479 local terms energy: -191.190337 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -52.534 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -573.598928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921000 (E_RNA) where: Base-Base interactions energy: -383.464 where: short stacking energy: -155.585 Base-Backbone interact. energy: -1.267 local terms energy: -189.189625 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.440 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -539.415339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724613 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.298 local terms energy: -175.308999 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -42.491 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -501.773381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.773381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.039427 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.327 local terms energy: -163.844785 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -43.940 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -479.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.602444 (E_RNA) where: Base-Base interactions energy: -317.672 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.284 local terms energy: -161.646261 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -37.004 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: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -461.865745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.865745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.984179 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.415 local terms energy: -154.698289 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -31.842 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -408.320331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.320331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.762821 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.379 local terms energy: -156.883626 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -27.194 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: 418 Temperature: 1.250000 Total energy: -398.229381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.229381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373376 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.956 local terms energy: -151.890679 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -31.109 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -376.148050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.148050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.479795 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.343 local terms energy: -134.477000 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -18.356 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -363.326964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.326964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.479259 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -88.475 Base-Backbone interact. energy: 0.660 local terms energy: -143.014583 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -22.791 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -573.222087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754372 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.102 local terms energy: -188.731431 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -47.772 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -573.794788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843860 (E_RNA) where: Base-Base interactions energy: -379.212 where: short stacking energy: -153.703 Base-Backbone interact. energy: -1.284 local terms energy: -193.348067 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -50.008 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -562.117068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242628 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.148 local terms energy: -176.382771 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.333 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -510.020065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.020065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.345744 (E_RNA) where: Base-Base interactions energy: -328.050 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.025 local terms energy: -182.270082 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -46.902 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -472.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.308077 (E_RNA) where: Base-Base interactions energy: -312.465 where: short stacking energy: -134.508 Base-Backbone interact. energy: -1.046 local terms energy: -159.796710 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -40.694 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -458.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346321 (E_RNA) where: Base-Base interactions energy: -300.306 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.948 local terms energy: -157.092245 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -38.497 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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -403.538266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.538266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.664819 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.605 local terms energy: -153.155111 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -24.560 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -376.108123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.108123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.340439 (E_RNA) where: Base-Base interactions energy: -233.569 where: short stacking energy: -103.668 Base-Backbone interact. energy: 3.160 local terms energy: -145.932127 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -21.470 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -362.810720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.810720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986541 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -95.265 Base-Backbone interact. energy: 0.658 local terms energy: -134.081117 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -25.358 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -356.779161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.779161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.171566 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -103.199 Base-Backbone interact. energy: -0.006 local terms energy: -123.232241 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -15.408 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -571.422839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694406 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.551 local terms energy: -194.839797 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.322 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -562.457409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.962542 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -143.914 Base-Backbone interact. energy: -1.208 local terms energy: -188.699073 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.973 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -555.069233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.069233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.117423 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.508 local terms energy: -180.591354 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.013 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -498.601732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.601732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.645322 (E_RNA) where: Base-Base interactions energy: -324.682 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.105 local terms energy: -173.858586 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -44.583 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -475.892650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.892650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259600 (E_RNA) where: Base-Base interactions energy: -322.893 where: short stacking energy: -133.673 Base-Backbone interact. energy: -1.309 local terms energy: -152.056914 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -36.077 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -462.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.197321 (E_RNA) where: Base-Base interactions energy: -306.507 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.328 local terms energy: -156.362632 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -33.836 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -393.977419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.977419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.285905 (E_RNA) where: Base-Base interactions energy: -239.109 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.148 local terms energy: -155.028765 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -32.603 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -370.035064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.035064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425374 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -91.416 Base-Backbone interact. energy: -1.790 local terms energy: -136.664853 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -17.000 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -375.864982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049969 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -100.849 Base-Backbone interact. energy: -1.062 local terms energy: -138.855175 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -23.982 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -398.030932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.030932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.084604 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -107.823 Base-Backbone interact. energy: 1.174 local terms energy: -136.652803 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -26.362 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -572.850002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879526 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.522 local terms energy: -187.117933 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.030 (S_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: 421 Temperature: 0.950000 Total energy: -541.000285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.283202 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.887 local terms energy: -177.425902 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -44.772 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: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -531.303517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.491415 (E_RNA) where: Base-Base interactions energy: -359.295 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.929 local terms energy: -171.267543 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -46.148 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -483.767634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.767634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.050809 (E_RNA) where: Base-Base interactions energy: -305.053 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.337 local terms energy: -178.660717 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -33.452 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -445.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.653882 (E_RNA) where: Base-Base interactions energy: -285.919 where: short stacking energy: -120.979 Base-Backbone interact. energy: 0.778 local terms energy: -160.512634 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -38.546 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -464.115369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.115369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.239846 (E_RNA) where: Base-Base interactions energy: -308.595 where: short stacking energy: -117.590 Base-Backbone interact. energy: -2.354 local terms energy: -153.291003 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -31.489 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -394.433730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.433730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.746009 (E_RNA) where: Base-Base interactions energy: -258.359 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.422 local terms energy: -135.964891 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -29.333 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -379.648643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.648643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.905400 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.224 local terms energy: -145.210605 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -24.135 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -365.117074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.508309 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -96.887 Base-Backbone interact. energy: -0.404 local terms energy: -119.980899 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -25.692 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -373.556320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938233 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -95.433 Base-Backbone interact. energy: 0.512 local terms energy: -150.005405 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -28.098 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -592.231641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424848 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.499 local terms energy: -204.786675 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -53.242 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -558.397417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619863 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.795 local terms energy: -174.387593 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -38.047 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: 422 Temperature: 1.000000 Total energy: -543.778749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.778749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.871431 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.274 local terms energy: -186.187462 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -45.708 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -497.126285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195084 (E_RNA) where: Base-Base interactions energy: -320.341 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.547 local terms energy: -176.307425 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.070 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -470.074068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.074068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.168633 (E_RNA) where: Base-Base interactions energy: -311.926 where: short stacking energy: -128.287 Base-Backbone interact. energy: -0.724 local terms energy: -157.518761 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -39.430 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -452.584301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.584301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776877 (E_RNA) where: Base-Base interactions energy: -299.275 where: short stacking energy: -112.989 Base-Backbone interact. energy: -0.040 local terms energy: -153.461882 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -30.063 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -400.258626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.258626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.322866 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.364 local terms energy: -159.986885 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -30.022 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -373.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.469196 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -104.830 Base-Backbone interact. energy: -1.276 local terms energy: -145.457265 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -33.763 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -360.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.010787 (E_RNA) where: Base-Base interactions energy: -238.945 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.473 local terms energy: -121.593564 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -22.028 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -344.534138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.534138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.627354 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -82.158 Base-Backbone interact. energy: -1.617 local terms energy: -125.831454 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -17.003 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -589.876197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.932102 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.169 local terms energy: -201.812166 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -50.444 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -559.406370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615132 (E_RNA) where: Base-Base interactions energy: -368.892 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.900 local terms energy: -189.823602 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -41.089 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -558.288132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332325 (E_RNA) where: Base-Base interactions energy: -377.689 where: short stacking energy: -130.054 Base-Backbone interact. energy: -1.140 local terms energy: -179.503742 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.636 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -507.109620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.109620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340616 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -138.369 Base-Backbone interact. energy: -1.740 local terms energy: -157.477431 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.188 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -484.557708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.557708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.884723 (E_RNA) where: Base-Base interactions energy: -307.295 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.023 local terms energy: -177.566511 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -39.820 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -439.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.104222 (E_RNA) where: Base-Base interactions energy: -292.360 where: short stacking energy: -116.026 Base-Backbone interact. energy: 1.765 local terms energy: -149.509462 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -24.852 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: 423 Temperature: 1.200000 Total energy: -393.721371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.721371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.987850 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.644 local terms energy: -139.932306 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -20.663 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -382.032060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.032060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045261 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.224 local terms energy: -148.145576 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -28.209 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -380.153284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.153284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.494021 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -97.324 Base-Backbone interact. energy: -1.430 local terms energy: -135.592707 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -15.480 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -350.789872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075699 (E_RNA) where: Base-Base interactions energy: -221.490 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.521 local terms energy: -129.064493 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -19.323 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -576.523347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637168 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -148.465 Base-Backbone interact. energy: -1.368 local terms energy: -193.879848 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -46.214 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -537.299259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.512374 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.034 local terms energy: -180.646500 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -40.956 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -556.403424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644537 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.270 local terms energy: -170.714461 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -45.291 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: 424 Temperature: 1.050000 Total energy: -530.830194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.830194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863660 (E_RNA) where: Base-Base interactions energy: -362.343 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.304 local terms energy: -168.216548 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.149 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -489.519785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632182 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.571 local terms energy: -175.799842 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -38.486 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -423.562497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.562497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.743522 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.166 local terms energy: -151.634733 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -28.596 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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -398.916487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.916487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.077391 (E_RNA) where: Base-Base interactions energy: -248.219 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.936 local terms energy: -151.793993 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -31.541 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -402.402687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.402687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.966064 (E_RNA) where: Base-Base interactions energy: -271.085 where: short stacking energy: -107.052 Base-Backbone interact. energy: -1.262 local terms energy: -130.619031 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -23.033 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -359.483420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.483420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.820546 (E_RNA) where: Base-Base interactions energy: -227.105 where: short stacking energy: -93.064 Base-Backbone interact. energy: 1.050 local terms energy: -133.765481 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -19.386 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: 424 Temperature: 1.350000 Total energy: -357.322816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.322816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.664478 (E_RNA) where: Base-Base interactions energy: -232.299 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.897 local terms energy: -124.467623 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -12.069 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -589.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302389 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -154.222 Base-Backbone interact. energy: 0.231 local terms energy: -184.421205 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.386 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -568.684525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222305 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.608 local terms energy: -179.887426 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -46.806 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -543.633806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796882 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -141.299 Base-Backbone interact. energy: 1.663 local terms energy: -188.221229 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.532 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: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -545.239142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.239142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.641180 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.584 local terms energy: -182.291898 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.579 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -487.746462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937323 (E_RNA) where: Base-Base interactions energy: -321.256 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.652 local terms energy: -166.030083 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -31.478 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -426.325200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.325200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.895185 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -100.106 Base-Backbone interact. energy: 1.251 local terms energy: -150.228592 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -32.204 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -427.410977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.410977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.640269 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -113.721 Base-Backbone interact. energy: -0.353 local terms energy: -163.512608 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -37.692 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: 425 Temperature: 1.250000 Total energy: -362.011461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.011461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.134053 (E_RNA) where: Base-Base interactions energy: -237.099 where: short stacking energy: -92.025 Base-Backbone interact. energy: 2.695 local terms energy: -127.729791 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -26.746 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: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -363.123208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.123208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413464 (E_RNA) where: Base-Base interactions energy: -233.860 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.692 local terms energy: -128.861128 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -22.119 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -357.000191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.000191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262409 (E_RNA) where: Base-Base interactions energy: -220.170 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.473 local terms energy: -136.619508 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -18.963 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -578.155811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.155811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287636 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.616 local terms energy: -189.361865 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -48.058 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: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -572.623537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956358 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.613 local terms energy: -189.729353 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.302 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -560.408745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521349 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -152.206 Base-Backbone interact. energy: 0.032 local terms energy: -183.193455 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -46.352 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -536.875785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.875785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130530 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.360 local terms energy: -181.982363 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.838 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -470.291723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.291723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415221 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -120.050 Base-Backbone interact. energy: -1.678 local terms energy: -162.328953 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -43.227 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -468.532925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.532925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.798662 (E_RNA) where: Base-Base interactions energy: -302.153 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.194 local terms energy: -166.451838 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -42.023 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -443.468045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.468045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.863017 (E_RNA) where: Base-Base interactions energy: -271.946 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.103 local terms energy: -171.813806 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.264 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -364.931205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152891 (E_RNA) where: Base-Base interactions energy: -229.885 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.013 local terms energy: -135.254955 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -16.847 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -370.970197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.970197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.255860 (E_RNA) where: Base-Base interactions energy: -217.363 where: short stacking energy: -99.553 Base-Backbone interact. energy: 0.817 local terms energy: -154.710224 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -25.839 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -362.468537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.468537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.752456 (E_RNA) where: Base-Base interactions energy: -233.667 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.039 local terms energy: -129.045826 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -24.487 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -586.115135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197776 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.278 local terms energy: -194.784754 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -51.142 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -549.883296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342027 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.538 local terms energy: -191.940986 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -53.310 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -559.625238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660741 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.062 local terms energy: -183.378681 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.538 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -532.067129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.067129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085182 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -144.440 Base-Backbone interact. energy: 1.416 local terms energy: -171.433074 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.811 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -489.641447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.641447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818948 (E_RNA) where: Base-Base interactions energy: -329.563 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.407 local terms energy: -159.848577 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -32.236 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -457.592977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.592977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.731837 (E_RNA) where: Base-Base interactions energy: -302.806 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.358 local terms energy: -154.567467 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.216 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -420.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.916972 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.580 local terms energy: -152.420936 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.680 (S_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: 427 Temperature: 1.250000 Total energy: -374.100188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.037917 (E_RNA) where: Base-Base interactions energy: -224.051 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.311 local terms energy: -150.676118 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -363.641795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.641795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.218409 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.500 local terms energy: -140.279176 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -25.509 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -368.560514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.560514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.063176 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -89.937 Base-Backbone interact. energy: 2.432 local terms energy: -131.262596 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -22.208 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -587.055121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083691 (E_RNA) where: Base-Base interactions energy: -391.545 where: short stacking energy: -156.958 Base-Backbone interact. energy: -1.198 local terms energy: -194.340031 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -54.011 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -556.598369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.711335 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -142.193 Base-Backbone interact. energy: -1.546 local terms energy: -179.617104 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -41.933 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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -561.205945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398172 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -156.356 Base-Backbone interact. energy: 0.017 local terms energy: -174.626757 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -43.244 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -539.656108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.656108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918696 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -150.543 Base-Backbone interact. energy: -1.168 local terms energy: -174.556221 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -42.351 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -503.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.072406 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -135.706 Base-Backbone interact. energy: -1.876 local terms energy: -174.516824 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -41.190 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -460.186302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.186302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.604003 (E_RNA) where: Base-Base interactions energy: -300.476 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.281 local terms energy: -159.846999 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -33.520 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -388.110636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.110636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.227787 (E_RNA) where: Base-Base interactions energy: -246.306 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.440 local terms energy: -141.482262 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -28.671 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -391.770192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012340 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.501 local terms energy: -155.457182 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -31.335 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -397.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.142340 (E_RNA) where: Base-Base interactions energy: -255.275 where: short stacking energy: -101.161 Base-Backbone interact. energy: 0.518 local terms energy: -143.385021 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -26.652 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -374.608532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.608532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882819 (E_RNA) where: Base-Base interactions energy: -237.321 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.432 local terms energy: -137.129987 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -19.089 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -568.566247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724807 (E_RNA) where: Base-Base interactions energy: -372.540 where: short stacking energy: -151.735 Base-Backbone interact. energy: -1.737 local terms energy: -194.448203 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -45.255 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: 429 Temperature: 0.950000 Total energy: -565.827623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893809 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -153.467 Base-Backbone interact. energy: 0.798 local terms energy: -185.614024 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -46.495 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -557.784674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899133 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.806 local terms energy: -183.901446 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -46.544 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: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -513.416119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.416119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.430013 (E_RNA) where: Base-Base interactions energy: -347.007 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.291 local terms energy: -166.131310 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -41.723 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: 429 Temperature: 1.100000 Total energy: -520.418700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.418700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.561487 (E_RNA) where: Base-Base interactions energy: -350.059 where: short stacking energy: -134.886 Base-Backbone interact. energy: 0.029 local terms energy: -170.531111 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -39.332 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: 429 Temperature: 1.150000 Total energy: -453.154006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.154006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.197681 (E_RNA) where: Base-Base interactions energy: -280.514 where: short stacking energy: -123.183 Base-Backbone interact. energy: 1.435 local terms energy: -174.118697 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -41.989 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -396.182469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.182469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.245791 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.009 local terms energy: -147.593631 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -22.010 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -373.063353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.063353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.439127 (E_RNA) where: Base-Base interactions energy: -239.261 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.843 local terms energy: -133.335445 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -23.876 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: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -365.537386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.240421 (E_RNA) where: Base-Base interactions energy: -228.830 where: short stacking energy: -91.842 Base-Backbone interact. energy: 1.996 local terms energy: -139.406282 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -27.826 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -341.727571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012605 (E_RNA) where: Base-Base interactions energy: -213.503 where: short stacking energy: -90.207 Base-Backbone interact. energy: -0.334 local terms energy: -128.176271 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -12.513 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -574.240290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573205 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.102 local terms energy: -198.131739 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -58.034 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -542.319325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.675010 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.235 local terms energy: -179.538252 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -44.740 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -561.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712237 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.530 local terms energy: -178.475703 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.753 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -501.149082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.149082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.419959 (E_RNA) where: Base-Base interactions energy: -333.809 where: short stacking energy: -124.773 Base-Backbone interact. energy: 0.592 local terms energy: -168.203593 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -29.548 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -515.431275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.600369 (E_RNA) where: Base-Base interactions energy: -350.583 where: short stacking energy: -135.162 Base-Backbone interact. energy: -0.904 local terms energy: -164.113675 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.754 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -440.243196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.243196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.689745 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.228 local terms energy: -154.434912 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -32.976 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -380.276390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.276390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.294757 (E_RNA) where: Base-Base interactions energy: -244.527 where: short stacking energy: -97.926 Base-Backbone interact. energy: 0.949 local terms energy: -136.716774 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -19.250 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -364.836679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.836679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.133422 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -97.448 Base-Backbone interact. energy: 0.385 local terms energy: -146.106794 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -21.248 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -377.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808445 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -100.503 Base-Backbone interact. energy: -2.030 local terms energy: -138.979970 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -21.676 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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -370.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.244684 (E_RNA) where: Base-Base interactions energy: -222.955 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.884 local terms energy: -147.405069 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -16.845 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -581.256440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426178 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.355 local terms energy: -186.778765 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.651 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -583.130904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297941 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -166.351 Base-Backbone interact. energy: -1.219 local terms energy: -188.248028 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -52.616 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -553.280981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.280981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.538712 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.431 local terms energy: -182.408051 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -47.122 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -508.789285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.789285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.085363 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.221 local terms energy: -164.558750 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -39.625 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -523.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209844 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -138.146 Base-Backbone interact. energy: 0.328 local terms energy: -175.281357 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -42.606 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -462.503157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.062015 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.911 local terms energy: -161.258352 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -35.703 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -383.325107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.325107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.325240 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.306 local terms energy: -148.537881 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -375.579626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674048 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -96.252 Base-Backbone interact. energy: -2.465 local terms energy: -152.141214 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -30.535 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -371.754402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.754402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.003261 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -94.948 Base-Backbone interact. energy: 0.674 local terms energy: -145.873880 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -20.079 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -348.166276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.166276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.333342 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -82.496 Base-Backbone interact. energy: -1.089 local terms energy: -127.769052 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -11.280 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -575.414834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608663 (E_RNA) where: Base-Base interactions energy: -384.589 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.994 local terms energy: -190.024952 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.231 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -576.677533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796582 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -157.035 Base-Backbone interact. energy: -1.256 local terms energy: -191.469101 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -48.353 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -540.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929380 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.147 local terms energy: -189.464301 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -43.693 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -511.029151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.029151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.160012 (E_RNA) where: Base-Base interactions energy: -343.323 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.623 local terms energy: -167.213669 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -39.562 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -520.615178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688453 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -142.397 Base-Backbone interact. energy: -1.210 local terms energy: -173.648644 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.911 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -461.300552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.300552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.528395 (E_RNA) where: Base-Base interactions energy: -302.531 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.193 local terms energy: -158.804819 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -39.117 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -384.503605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.503605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.175098 (E_RNA) where: Base-Base interactions energy: -236.467 where: short stacking energy: -102.062 Base-Backbone interact. energy: -2.306 local terms energy: -146.402687 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -18.815 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -376.921483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.045908 (E_RNA) where: Base-Base interactions energy: -243.498 where: short stacking energy: -102.526 Base-Backbone interact. energy: 0.630 local terms energy: -134.177629 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -23.558 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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -363.630744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.630744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905638 (E_RNA) where: Base-Base interactions energy: -221.657 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.972 local terms energy: -141.276453 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -23.907 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -374.400866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242240 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -92.294 Base-Backbone interact. energy: 2.208 local terms energy: -152.150810 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -28.049 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -587.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520528 (E_RNA) where: Base-Base interactions energy: -395.515 where: short stacking energy: -163.765 Base-Backbone interact. energy: -1.672 local terms energy: -190.333274 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.383 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -562.554337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757214 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -146.408 Base-Backbone interact. energy: -0.582 local terms energy: -187.495281 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -43.147 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: 433 Temperature: 1.000000 Total energy: -528.129738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.129738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565122 (E_RNA) where: Base-Base interactions energy: -346.574 where: short stacking energy: -133.082 Base-Backbone interact. energy: -1.034 local terms energy: -180.957315 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -39.633 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -503.287175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.289216 (E_RNA) where: Base-Base interactions energy: -343.703 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.029 local terms energy: -159.558010 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -36.548 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -485.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.046431 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.461 local terms energy: -152.572089 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -36.749 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: 433 Temperature: 1.150000 Total energy: -455.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.397536 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.960 local terms energy: -160.545971 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -38.070 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -378.834977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.834977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.013916 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.109 local terms energy: -140.419901 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -24.591 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -369.073461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073461 (E_RNA) where: Base-Base interactions energy: -236.126 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.872 local terms energy: -132.075333 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -371.834772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.834772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223841 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -96.143 Base-Backbone interact. energy: 0.331 local terms energy: -144.952974 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -24.382 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -370.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.443275 (E_RNA) where: Base-Base interactions energy: -246.004 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.001 local terms energy: -124.438450 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -27.964 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -588.669660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.669660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100100 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -162.454 Base-Backbone interact. energy: 0.298 local terms energy: -191.132129 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.799 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: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -564.837366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.084219 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.213 local terms energy: -192.710364 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -44.145 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -515.855374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.975829 (E_RNA) where: Base-Base interactions energy: -335.717 where: short stacking energy: -123.943 Base-Backbone interact. energy: -0.395 local terms energy: -179.864617 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -36.632 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -501.356956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.620421 (E_RNA) where: Base-Base interactions energy: -323.983 where: short stacking energy: -133.757 Base-Backbone interact. energy: 0.459 local terms energy: -178.096365 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -42.794 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -467.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.659835 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -123.571 Base-Backbone interact. energy: -0.194 local terms energy: -162.232849 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -37.166 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -464.362179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.362179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590394 (E_RNA) where: Base-Base interactions energy: -305.289 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.712 local terms energy: -158.589166 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -38.943 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -391.309509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.309509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818256 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.441 local terms energy: -143.129047 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -21.880 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -418.092866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.092866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.273975 (E_RNA) where: Base-Base interactions energy: -274.755 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.453 local terms energy: -143.066194 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -27.342 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -347.524899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.524899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.712337 (E_RNA) where: Base-Base interactions energy: -227.578 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.722 local terms energy: -119.411588 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -9.417 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -357.032611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.032611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.470116 (E_RNA) where: Base-Base interactions energy: -225.517 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.705 local terms energy: -131.248261 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -20.666 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -578.268410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378436 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -156.504 Base-Backbone interact. energy: -1.427 local terms energy: -196.823303 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -54.530 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -566.486354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135088 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -150.746 Base-Backbone interact. energy: -1.237 local terms energy: -192.949717 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -509.439879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.439879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.755928 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.194 local terms energy: -181.413298 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.492 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: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -491.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.026910 (E_RNA) where: Base-Base interactions energy: -318.404 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.715 local terms energy: -172.907990 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -47.618 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -503.560904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842178 (E_RNA) where: Base-Base interactions energy: -332.505 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.472 local terms energy: -170.865509 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -38.417 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -469.763584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842491 (E_RNA) where: Base-Base interactions energy: -313.097 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.322 local terms energy: -156.424111 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -28.691 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -408.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.961244 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -107.957 Base-Backbone interact. energy: 0.015 local terms energy: -139.707795 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -29.806 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: 435 Temperature: 1.250000 Total energy: -395.419677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.419677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.770242 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.812 local terms energy: -137.002385 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -29.925 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -390.559604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717553 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -96.920 Base-Backbone interact. energy: -0.903 local terms energy: -136.073456 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -24.320 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -365.626419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.626419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.268219 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -91.855 Base-Backbone interact. energy: 0.149 local terms energy: -132.449785 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -23.478 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -581.064029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348689 (E_RNA) where: Base-Base interactions energy: -385.250 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.566 local terms energy: -195.532702 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -48.487 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -565.308717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.348265 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -154.307 Base-Backbone interact. energy: -3.593 local terms energy: -190.681864 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.767 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -506.535584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.814042 (E_RNA) where: Base-Base interactions energy: -330.819 where: short stacking energy: -134.987 Base-Backbone interact. energy: -0.468 local terms energy: -175.527205 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -42.886 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -489.484886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.484886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.515755 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -141.209 Base-Backbone interact. energy: -0.043 local terms energy: -179.772180 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -41.542 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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -496.138569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.138569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.412981 (E_RNA) where: Base-Base interactions energy: -316.019 where: short stacking energy: -132.821 Base-Backbone interact. energy: -1.205 local terms energy: -179.188878 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -39.275 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -484.005143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.005143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256756 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.718 local terms energy: -161.608599 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.605 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -416.095419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.375875 (E_RNA) where: Base-Base interactions energy: -280.459 where: short stacking energy: -118.555 Base-Backbone interact. energy: 0.043 local terms energy: -135.959473 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -27.394 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -401.200170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.200170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.385402 (E_RNA) where: Base-Base interactions energy: -268.976 where: short stacking energy: -103.727 Base-Backbone interact. energy: -1.004 local terms energy: -131.405816 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -22.493 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -376.337709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.686617 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -91.459 Base-Backbone interact. energy: 0.217 local terms energy: -148.466651 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -25.157 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -359.236143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.236143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331421 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -89.605 Base-Backbone interact. energy: 1.004 local terms energy: -123.651676 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -15.920 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -581.572582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615802 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -159.127 Base-Backbone interact. energy: 0.378 local terms energy: -194.179749 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -47.655 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: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -568.877961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976720 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -153.463 Base-Backbone interact. energy: -2.121 local terms energy: -194.171128 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -54.469 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: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -507.754421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.091702 (E_RNA) where: Base-Base interactions energy: -325.583 where: short stacking energy: -135.658 Base-Backbone interact. energy: -1.053 local terms energy: -181.455769 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -38.981 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -493.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.063996 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.136 local terms energy: -176.061321 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -43.449 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -498.005479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.005479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284179 (E_RNA) where: Base-Base interactions energy: -332.391 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.420 local terms energy: -165.472582 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -38.734 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -443.477058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.477058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.597437 (E_RNA) where: Base-Base interactions energy: -278.520 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.589 local terms energy: -164.488858 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -35.414 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -429.749394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.749394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.958078 (E_RNA) where: Base-Base interactions energy: -284.050 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.061 local terms energy: -145.847153 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -32.090 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -405.706872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.880238 (E_RNA) where: Base-Base interactions energy: -265.926 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.425 local terms energy: -139.528836 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -22.099 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -357.803025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.803025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.422804 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -94.967 Base-Backbone interact. energy: -1.957 local terms energy: -131.679769 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -19.771 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -373.981264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227766 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -81.251 Base-Backbone interact. energy: -1.255 local terms energy: -127.302568 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -18.653 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -590.835939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075253 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.086 local terms energy: -197.856793 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -54.381 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -560.326893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555452 (E_RNA) where: Base-Base interactions energy: -369.979 where: short stacking energy: -156.218 Base-Backbone interact. energy: -1.451 local terms energy: -189.125367 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -49.910 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -496.155469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.155469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214849 (E_RNA) where: Base-Base interactions energy: -322.502 where: short stacking energy: -144.609 Base-Backbone interact. energy: -1.173 local terms energy: -172.539521 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -38.930 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -460.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.432819 (E_RNA) where: Base-Base interactions energy: -285.264 where: short stacking energy: -128.579 Base-Backbone interact. energy: -0.229 local terms energy: -174.940350 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -34.237 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: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -487.788250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.257476 (E_RNA) where: Base-Base interactions energy: -316.524 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.088 local terms energy: -171.645774 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -37.648 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -450.454860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.454860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.662955 (E_RNA) where: Base-Base interactions energy: -280.497 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.355 local terms energy: -169.811153 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -36.368 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -388.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.259248 (E_RNA) where: Base-Base interactions energy: -248.675 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.484 local terms energy: -140.099581 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -21.301 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -420.131449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.131449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.324655 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -106.258 Base-Backbone interact. energy: -1.775 local terms energy: -154.324569 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -25.016 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -373.731582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.731582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783334 (E_RNA) where: Base-Base interactions energy: -246.100 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.554 local terms energy: -127.129138 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -17.601 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -372.361930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.776733 (E_RNA) where: Base-Base interactions energy: -239.300 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.664 local terms energy: -132.812416 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -27.156 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -579.848740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870845 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.114 local terms energy: -193.182650 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -49.393 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -529.553379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.878693 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.652 local terms energy: -186.991160 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -43.163 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -554.767680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918182 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.183 local terms energy: -187.586908 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -44.257 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: 439 Temperature: 1.050000 Total energy: -463.502044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.592574 (E_RNA) where: Base-Base interactions energy: -295.612 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.562 local terms energy: -167.419524 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -33.388 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -466.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.021450 (E_RNA) where: Base-Base interactions energy: -300.408 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.802 local terms energy: -165.812345 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -44.863 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -454.610463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.610463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.840470 (E_RNA) where: Base-Base interactions energy: -293.020 where: short stacking energy: -122.443 Base-Backbone interact. energy: -1.304 local terms energy: -160.516731 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -35.031 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -383.214307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.214307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.231149 (E_RNA) where: Base-Base interactions energy: -248.577 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.601 local terms energy: -134.053078 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.171 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -398.009243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.009243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.680564 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.977 local terms energy: -150.628717 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -30.914 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -419.593915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.593915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752029 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -112.433 Base-Backbone interact. energy: -0.817 local terms energy: -148.518767 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.097 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: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -341.038735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.038735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192728 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -86.596 Base-Backbone interact. energy: 2.825 local terms energy: -134.947836 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -542.089841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138420 (E_RNA) where: Base-Base interactions energy: -338.774 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.128 local terms energy: -203.236747 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -47.960 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: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -551.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.710388 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.453 local terms energy: -184.365608 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -47.323 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -575.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.870602 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -146.022 Base-Backbone interact. energy: -1.940 local terms energy: -176.038841 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.531 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: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -494.282368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429889 (E_RNA) where: Base-Base interactions energy: -313.514 where: short stacking energy: -130.871 Base-Backbone interact. energy: 0.045 local terms energy: -180.961512 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -38.736 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -463.661721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.661721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.705982 (E_RNA) where: Base-Base interactions energy: -312.125 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.043 local terms energy: -151.538715 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.378 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -432.066324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.066324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.409738 (E_RNA) where: Base-Base interactions energy: -275.060 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.905 local terms energy: -156.444514 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -30.388 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -390.740932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.740932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884860 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.436 local terms energy: -123.359594 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -22.050 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: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -387.855444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.916853 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -100.889 Base-Backbone interact. energy: -1.175 local terms energy: -138.910849 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -26.746 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: 440 Temperature: 1.300000 Total energy: -411.031334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.031334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.155523 (E_RNA) where: Base-Base interactions energy: -263.396 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.680 local terms energy: -147.080035 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -25.201 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: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -365.554659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.554659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685587 (E_RNA) where: Base-Base interactions energy: -229.486 where: short stacking energy: -100.559 Base-Backbone interact. energy: -1.527 local terms energy: -134.672695 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -18.684 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -539.089688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.089688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232127 (E_RNA) where: Base-Base interactions energy: -338.634 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.623 local terms energy: -199.975376 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -42.537 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -588.410296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.410296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441403 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -157.217 Base-Backbone interact. energy: 0.637 local terms energy: -184.858274 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -44.341 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -550.700307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.836607 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.582 local terms energy: -180.465786 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.693 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -481.526792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663419 (E_RNA) where: Base-Base interactions energy: -318.925 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.660 local terms energy: -162.079060 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.393 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -482.814076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.814076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886292 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.579 local terms energy: -162.483401 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -45.714 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -415.035807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.035807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171481 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -98.817 Base-Backbone interact. energy: -1.115 local terms energy: -155.811823 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -28.145 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -410.050886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.050886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.267318 (E_RNA) where: Base-Base interactions energy: -264.134 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.651 local terms energy: -145.481524 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -25.945 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -400.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.713784 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -97.817 Base-Backbone interact. energy: 0.201 local terms energy: -144.739656 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -22.685 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -376.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.745163 (E_RNA) where: Base-Base interactions energy: -238.754 where: short stacking energy: -97.770 Base-Backbone interact. energy: -3.206 local terms energy: -134.784606 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -25.054 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -344.933293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.933293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.240431 (E_RNA) where: Base-Base interactions energy: -217.493 where: short stacking energy: -96.708 Base-Backbone interact. energy: -0.060 local terms energy: -127.686913 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -24.425 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -583.603754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722261 (E_RNA) where: Base-Base interactions energy: -389.720 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.834 local terms energy: -193.168346 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -53.661 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: 442 Temperature: 0.950000 Total energy: -516.531356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.531356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668114 (E_RNA) where: Base-Base interactions energy: -327.658 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.862 local terms energy: -188.147482 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -44.628 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -559.950435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.950435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.997844 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.426 local terms energy: -183.006579 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.324 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: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -478.714221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.797674 (E_RNA) where: Base-Base interactions energy: -305.203 where: short stacking energy: -133.781 Base-Backbone interact. energy: 0.246 local terms energy: -173.840968 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.517 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -472.261160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.261160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845883 (E_RNA) where: Base-Base interactions energy: -317.493 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.914 local terms energy: -154.438543 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -35.576 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -420.620834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.620834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.930335 (E_RNA) where: Base-Base interactions energy: -278.266 where: short stacking energy: -104.550 Base-Backbone interact. energy: -1.112 local terms energy: -141.553117 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -29.173 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: -405.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.570856 (E_RNA) where: Base-Base interactions energy: -262.238 where: short stacking energy: -103.846 Base-Backbone interact. energy: 0.116 local terms energy: -143.449025 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -24.172 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -375.700360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.700360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.082251 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.699 local terms energy: -143.350502 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -30.630 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -354.227602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.227602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.675225 (E_RNA) where: Base-Base interactions energy: -223.105 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.152 local terms energy: -131.418147 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -11.804 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -357.741267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.741267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.999649 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.288 local terms energy: -133.632220 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -20.505 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -586.670085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896065 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.926 local terms energy: -191.232921 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -53.182 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -553.249206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287028 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.459 local terms energy: -186.215248 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.752 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -503.318407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.318407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498275 (E_RNA) where: Base-Base interactions energy: -326.375 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.984 local terms energy: -176.139755 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -38.904 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -466.618293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.019756 (E_RNA) where: Base-Base interactions energy: -306.443 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.335 local terms energy: -160.242542 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -34.948 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: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -450.030513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.125149 (E_RNA) where: Base-Base interactions energy: -294.152 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.701 local terms energy: -155.272135 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -35.537 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: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -411.772482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.772482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.890819 (E_RNA) where: Base-Base interactions energy: -266.978 where: short stacking energy: -111.984 Base-Backbone interact. energy: -1.078 local terms energy: -143.835311 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -25.940 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -409.799030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.799030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.043976 (E_RNA) where: Base-Base interactions energy: -259.449 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.918 local terms energy: -149.676319 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -31.572 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -373.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267333 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -103.059 Base-Backbone interact. energy: 2.226 local terms energy: -134.684484 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -14.968 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -381.650116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.650116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.826291 (E_RNA) where: Base-Base interactions energy: -244.427 where: short stacking energy: -99.330 Base-Backbone interact. energy: 0.480 local terms energy: -137.879870 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -20.451 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -358.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.832472 (E_RNA) where: Base-Base interactions energy: -219.180 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.891 local terms energy: -138.761858 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -19.591 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -588.623202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871673 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.258 local terms energy: -183.743410 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.726 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -559.660408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114575 (E_RNA) where: Base-Base interactions energy: -373.885 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.207 local terms energy: -186.022879 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -52.308 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -509.942771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986510 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.760 local terms energy: -191.113489 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -41.940 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -466.383410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.383410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400894 (E_RNA) where: Base-Base interactions energy: -301.152 where: short stacking energy: -120.811 Base-Backbone interact. energy: -2.192 local terms energy: -163.056533 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -28.784 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: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -455.522316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.522316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.922985 (E_RNA) where: Base-Base interactions energy: -290.782 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.774 local terms energy: -164.366909 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -29.846 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -429.470917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.907109 (E_RNA) where: Base-Base interactions energy: -266.914 where: short stacking energy: -117.604 Base-Backbone interact. energy: 0.538 local terms energy: -163.531059 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -34.407 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -393.416538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.416538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563054 (E_RNA) where: Base-Base interactions energy: -246.083 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.498 local terms energy: -146.982060 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -24.127 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -390.868666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.868666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126004 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.593 local terms energy: -147.271738 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -29.942 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -351.150799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.134192 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.969 local terms energy: -125.136425 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -13.166 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -347.592453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.592453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798124 (E_RNA) where: Base-Base interactions energy: -217.640 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.547 local terms energy: -129.611519 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -16.972 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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -600.706232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731373 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.274 local terms energy: -196.687835 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.246 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -558.941924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119245 (E_RNA) where: Base-Base interactions energy: -374.037 where: short stacking energy: -156.586 Base-Backbone interact. energy: -1.390 local terms energy: -183.692039 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.901 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -508.806560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.806560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799719 (E_RNA) where: Base-Base interactions energy: -331.112 where: short stacking energy: -147.362 Base-Backbone interact. energy: -3.715 local terms energy: -174.972402 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -43.841 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: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -461.893925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.893925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108546 (E_RNA) where: Base-Base interactions energy: -291.118 where: short stacking energy: -130.240 Base-Backbone interact. energy: -0.270 local terms energy: -170.720842 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -38.519 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -458.190094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.190094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250335 (E_RNA) where: Base-Base interactions energy: -288.874 where: short stacking energy: -126.118 Base-Backbone interact. energy: 0.708 local terms energy: -170.084603 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -36.064 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -402.696969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.696969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.103923 (E_RNA) where: Base-Base interactions energy: -247.792 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.062 local terms energy: -155.250369 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -33.608 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -437.245705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.245705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751192 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.463 local terms energy: -149.270797 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -34.420 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -396.945978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.945978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.129138 (E_RNA) where: Base-Base interactions energy: -250.021 where: short stacking energy: -102.850 Base-Backbone interact. energy: -0.733 local terms energy: -146.374340 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -22.730 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -391.030449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.030449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.234149 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -105.201 Base-Backbone interact. energy: -1.000 local terms energy: -143.322442 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -30.355 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -336.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.635147 (E_RNA) where: Base-Base interactions energy: -216.232 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.557 local terms energy: -119.846114 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -17.203 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -568.785096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926229 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -161.469 Base-Backbone interact. energy: 0.172 local terms energy: -197.123987 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -56.280 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -577.614847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.614847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825045 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -145.068 Base-Backbone interact. energy: 0.751 local terms energy: -184.362021 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -55.382 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -480.068105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.068105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400255 (E_RNA) where: Base-Base interactions energy: -306.981 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.375 local terms energy: -173.044618 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -40.168 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: 446 Temperature: 1.050000 Total energy: -499.816629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.816629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081838 (E_RNA) where: Base-Base interactions energy: -324.880 where: short stacking energy: -136.763 Base-Backbone interact. energy: 0.332 local terms energy: -175.534088 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -42.728 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: 446 Temperature: 1.100000 Total energy: -484.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194218 (E_RNA) where: Base-Base interactions energy: -321.793 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.507 local terms energy: -161.894324 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -35.180 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -389.265191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.265191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.313584 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.696 local terms energy: -136.242778 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -23.777 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -426.018896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.018896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.731783 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -109.377 Base-Backbone interact. energy: 0.224 local terms energy: -156.772678 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -388.572206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.025396 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.528 local terms energy: -145.258860 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -24.447 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -355.580751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.580751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.832221 (E_RNA) where: Base-Base interactions energy: -225.574 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.411 local terms energy: -129.847584 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -24.321 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -370.620134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.620134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.972849 (E_RNA) where: Base-Base interactions energy: -228.427 where: short stacking energy: -98.851 Base-Backbone interact. energy: -1.094 local terms energy: -141.451611 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -31.018 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -562.679366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810019 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -155.771 Base-Backbone interact. energy: 0.212 local terms energy: -178.625468 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -52.286 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -564.389847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697192 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.322 local terms energy: -184.768168 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.208 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -482.802911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.158811 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.370 local terms energy: -174.624402 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -38.897 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -524.502434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655976 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.212 local terms energy: -191.292685 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -43.759 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -471.718879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.718879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.061057 (E_RNA) where: Base-Base interactions energy: -306.535 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.592 local terms energy: -164.933874 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -30.887 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -435.632978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.632978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.171157 (E_RNA) where: Base-Base interactions energy: -271.743 where: short stacking energy: -121.694 Base-Backbone interact. energy: -1.837 local terms energy: -162.591106 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -31.498 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -386.734443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.734443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108701 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -112.386 Base-Backbone interact. energy: 0.602 local terms energy: -149.489107 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -31.259 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -390.531444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.531444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.738110 (E_RNA) where: Base-Base interactions energy: -247.460 where: short stacking energy: -115.268 Base-Backbone interact. energy: -0.741 local terms energy: -142.537176 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -34.878 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -366.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.235160 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.045 local terms energy: -134.532569 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -23.588 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -351.364899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.675695 (E_RNA) where: Base-Base interactions energy: -231.740 where: short stacking energy: -95.244 Base-Backbone interact. energy: 1.593 local terms energy: -121.528872 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -20.550 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -598.512172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570280 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.546 local terms energy: -187.475714 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -51.138 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -562.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636528 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.200 local terms energy: -199.337552 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -52.926 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -500.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.126687 (E_RNA) where: Base-Base interactions energy: -320.048 where: short stacking energy: -140.544 Base-Backbone interact. energy: 0.547 local terms energy: -181.625922 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -479.487070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.487070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.529741 (E_RNA) where: Base-Base interactions energy: -309.808 where: short stacking energy: -136.203 Base-Backbone interact. energy: 0.959 local terms energy: -170.681155 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -37.531 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -488.259435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.259435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341221 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -128.458 Base-Backbone interact. energy: -1.489 local terms energy: -162.375662 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -35.071 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -395.791501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.016498 (E_RNA) where: Base-Base interactions energy: -247.309 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.213 local terms energy: -148.494767 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -27.806 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: 448 Temperature: 1.200000 Total energy: -433.559168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.559168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.741342 (E_RNA) where: Base-Base interactions energy: -278.101 where: short stacking energy: -115.210 Base-Backbone interact. energy: 0.968 local terms energy: -156.608521 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -35.952 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -367.716518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.716518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.829992 (E_RNA) where: Base-Base interactions energy: -236.475 where: short stacking energy: -97.064 Base-Backbone interact. energy: -2.653 local terms energy: -128.702154 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.965 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -373.642784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740706 (E_RNA) where: Base-Base interactions energy: -240.566 where: short stacking energy: -98.023 Base-Backbone interact. energy: -1.625 local terms energy: -131.548948 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -23.524 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -373.216437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.216437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.269767 (E_RNA) where: Base-Base interactions energy: -223.502 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.263 local terms energy: -149.505469 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -26.473 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -606.058771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.077758 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -158.090 Base-Backbone interact. energy: -1.081 local terms energy: -200.848710 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -51.895 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -564.137010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322930 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -151.113 Base-Backbone interact. energy: -2.346 local terms energy: -194.023150 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.929 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: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -490.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874458 (E_RNA) where: Base-Base interactions energy: -311.759 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.317 local terms energy: -178.798259 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -36.188 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -483.207102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557480 (E_RNA) where: Base-Base interactions energy: -307.900 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.212 local terms energy: -175.444854 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -37.247 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -473.948815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.948815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.366714 (E_RNA) where: Base-Base interactions energy: -319.050 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.733 local terms energy: -154.583723 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -39.824 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -452.004995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.004995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188976 (E_RNA) where: Base-Base interactions energy: -288.585 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.457 local terms energy: -163.146556 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -29.932 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -413.716376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.716376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.856428 (E_RNA) where: Base-Base interactions energy: -266.067 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.478 local terms energy: -147.311432 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -37.264 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -375.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494912 (E_RNA) where: Base-Base interactions energy: -240.820 where: short stacking energy: -93.459 Base-Backbone interact. energy: 3.159 local terms energy: -138.834630 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -13.770 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -348.080930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.080930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.696604 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -94.280 Base-Backbone interact. energy: -1.079 local terms energy: -131.714881 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -12.051 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -376.599543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.599543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.784088 (E_RNA) where: Base-Base interactions energy: -238.678 where: short stacking energy: -96.263 Base-Backbone interact. energy: -1.271 local terms energy: -136.835252 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -19.750 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -602.878083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.878083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884072 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -164.457 Base-Backbone interact. energy: -1.367 local terms energy: -191.840914 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -54.626 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -556.034078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096162 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -150.911 Base-Backbone interact. energy: -0.259 local terms energy: -193.295127 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -49.771 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: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -504.145306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.465723 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -146.556 Base-Backbone interact. energy: 0.145 local terms energy: -161.037427 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -40.226 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -486.361248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.361248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422762 (E_RNA) where: Base-Base interactions energy: -312.362 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.274 local terms energy: -173.787282 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -35.414 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -448.178749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.178749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.369098 (E_RNA) where: Base-Base interactions energy: -276.710 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.377 local terms energy: -171.282882 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -29.847 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -461.795476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.795476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.889477 (E_RNA) where: Base-Base interactions energy: -297.025 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.168 local terms energy: -164.697051 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -42.231 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -445.457506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.980367 (E_RNA) where: Base-Base interactions energy: -276.097 where: short stacking energy: -114.433 Base-Backbone interact. energy: 1.398 local terms energy: -171.281446 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -38.051 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -371.669586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.669586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.900408 (E_RNA) where: Base-Base interactions energy: -256.693 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.140 local terms energy: -115.067876 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -20.186 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -398.403892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.403892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.955925 (E_RNA) where: Base-Base interactions energy: -239.821 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.814 local terms energy: -158.320828 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -30.517 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -356.306294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.306294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.837457 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.477 local terms energy: -126.559527 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -21.408 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -589.095756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416586 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -149.967 Base-Backbone interact. energy: -2.556 local terms energy: -201.805006 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.176 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -565.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289909 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.134 local terms energy: -194.254456 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -51.705 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -507.657401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.657401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.885897 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.246 local terms energy: -173.108122 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.911 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -488.890086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.890086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.010509 (E_RNA) where: Base-Base interactions energy: -324.440 where: short stacking energy: -128.076 Base-Backbone interact. energy: -0.424 local terms energy: -164.145745 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -32.740 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -445.970463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.970463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.428095 (E_RNA) where: Base-Base interactions energy: -306.129 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.339 local terms energy: -139.959426 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -32.234 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -451.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.268905 (E_RNA) where: Base-Base interactions energy: -298.978 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.208 local terms energy: -153.082875 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -35.671 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: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -454.048954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.048954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.703841 (E_RNA) where: Base-Base interactions energy: -296.495 where: short stacking energy: -119.892 Base-Backbone interact. energy: -0.370 local terms energy: -157.839128 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -36.901 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: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -404.445557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.445557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.760579 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -109.934 Base-Backbone interact. energy: -0.287 local terms energy: -143.915704 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -29.478 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -372.546381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956388 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -98.363 Base-Backbone interact. energy: 3.342 local terms energy: -133.977612 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -28.798 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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -351.707441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.707441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328696 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.711 local terms energy: -120.762707 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -22.687 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -593.922227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181185 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -154.539 Base-Backbone interact. energy: 0.736 local terms energy: -204.211349 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -54.012 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: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -578.509228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541924 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.524 local terms energy: -197.778717 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.313 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: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -513.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.499309 (E_RNA) where: Base-Base interactions energy: -321.871 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.411 local terms energy: -191.217212 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -44.694 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -496.209263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.209263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.345627 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.529 local terms energy: -166.107054 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -39.043 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -469.282802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.386780 (E_RNA) where: Base-Base interactions energy: -310.158 where: short stacking energy: -136.173 Base-Backbone interact. energy: 0.211 local terms energy: -159.439812 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.583 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -468.084983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.084983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.841189 (E_RNA) where: Base-Base interactions energy: -318.850 where: short stacking energy: -130.417 Base-Backbone interact. energy: -1.400 local terms energy: -148.591034 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.916 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: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -439.436003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.436003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.503270 (E_RNA) where: Base-Base interactions energy: -282.643 where: short stacking energy: -123.155 Base-Backbone interact. energy: 1.064 local terms energy: -157.924969 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -32.512 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -400.023970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.023970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.135607 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.566 local terms energy: -155.952160 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -26.680 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -375.684946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023065 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -99.213 Base-Backbone interact. energy: 0.434 local terms energy: -142.215378 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -23.396 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -357.628348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.628348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940243 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.654 local terms energy: -128.041617 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -24.858 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -597.439873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533499 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.735 local terms energy: -187.905612 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -52.594 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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -559.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340730 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.595 local terms energy: -186.861437 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -44.196 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: 453 Temperature: 1.000000 Total energy: -503.334307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.334307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511920 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.438 local terms energy: -172.504600 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.999 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -498.141990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425275 (E_RNA) where: Base-Base interactions energy: -324.917 where: short stacking energy: -141.298 Base-Backbone interact. energy: -0.520 local terms energy: -172.988376 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -43.657 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -478.792195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.792195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370628 (E_RNA) where: Base-Base interactions energy: -297.031 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.300 local terms energy: -182.039174 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -39.053 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -480.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783415 (E_RNA) where: Base-Base interactions energy: -305.367 where: short stacking energy: -134.679 Base-Backbone interact. energy: 1.382 local terms energy: -176.798226 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.094 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: 453 Temperature: 1.200000 Total energy: -421.204853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.204853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.360608 (E_RNA) where: Base-Base interactions energy: -266.620 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.404 local terms energy: -154.336952 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -28.796 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: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -370.773404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.953744 (E_RNA) where: Base-Base interactions energy: -222.537 where: short stacking energy: -94.088 Base-Backbone interact. energy: -0.152 local terms energy: -148.265446 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -24.254 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: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -401.156472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262390 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -100.514 Base-Backbone interact. energy: 1.722 local terms energy: -137.777152 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -25.504 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: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -353.356027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.356027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905340 (E_RNA) where: Base-Base interactions energy: -221.699 where: short stacking energy: -98.444 Base-Backbone interact. energy: -0.371 local terms energy: -131.835042 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -20.137 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: 454 Temperature: 0.900000 Total energy: -587.924991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012928 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -169.617 Base-Backbone interact. energy: 0.309 local terms energy: -187.077040 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -52.522 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -570.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482164 (E_RNA) where: Base-Base interactions energy: -381.137 where: short stacking energy: -155.721 Base-Backbone interact. energy: -1.612 local terms energy: -187.732977 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -42.769 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -511.879235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.236356 (E_RNA) where: Base-Base interactions energy: -337.969 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.389 local terms energy: -173.877983 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -42.660 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -483.604949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.604949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.648214 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -128.772 Base-Backbone interact. energy: 0.094 local terms energy: -171.345723 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -38.252 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: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -478.587734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.587734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.153934 (E_RNA) where: Base-Base interactions energy: -302.283 where: short stacking energy: -131.352 Base-Backbone interact. energy: -1.190 local terms energy: -175.681151 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -36.472 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -453.644034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425476 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -118.339 Base-Backbone interact. energy: 0.184 local terms energy: -159.422215 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -427.790086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.790086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.905844 (E_RNA) where: Base-Base interactions energy: -269.198 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.050 local terms energy: -158.657700 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -35.487 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -414.790556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.790556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.936080 (E_RNA) where: Base-Base interactions energy: -285.314 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.757 local terms energy: -128.865337 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -26.840 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -415.851296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.851296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.996407 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -125.923 Base-Backbone interact. energy: 2.440 local terms energy: -144.957997 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -31.429 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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -352.100982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.100982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.584056 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -96.059 Base-Backbone interact. energy: -0.331 local terms energy: -121.493285 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -12.890 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -587.558925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734801 (E_RNA) where: Base-Base interactions energy: -393.904 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.443 local terms energy: -193.387847 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -52.382 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -565.496516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.645907 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -148.243 Base-Backbone interact. energy: -0.250 local terms energy: -189.413628 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -44.218 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -534.955233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196450 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.170 local terms energy: -187.023724 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -42.658 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: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -483.537906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.537906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.729296 (E_RNA) where: Base-Base interactions energy: -326.440 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.838 local terms energy: -156.451027 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -44.338 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -458.641177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.711368 (E_RNA) where: Base-Base interactions energy: -297.239 where: short stacking energy: -132.919 Base-Backbone interact. energy: 0.198 local terms energy: -161.670719 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -37.351 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -445.837353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.837353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.001445 (E_RNA) where: Base-Base interactions energy: -292.786 where: short stacking energy: -119.198 Base-Backbone interact. energy: -0.321 local terms energy: -152.895010 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -35.207 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: 455 Temperature: 1.200000 Total energy: -432.438504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.438504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.742875 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.284 local terms energy: -161.931556 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -34.244 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -424.104945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.104945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.342762 (E_RNA) where: Base-Base interactions energy: -278.766 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.878 local terms energy: -144.699097 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.090 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: 455 Temperature: 1.300000 Total energy: -412.665239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.665239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.436092 (E_RNA) where: Base-Base interactions energy: -256.455 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.010 local terms energy: -156.971177 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -28.669 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -360.286976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.286976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.668911 (E_RNA) where: Base-Base interactions energy: -215.433 where: short stacking energy: -93.204 Base-Backbone interact. energy: -1.562 local terms energy: -143.674626 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -19.416 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -596.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899015 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -155.830 Base-Backbone interact. energy: 0.715 local terms energy: -191.950595 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -45.515 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -559.835602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972515 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.305 local terms energy: -189.602628 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.885 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: 456 Temperature: 1.000000 Total energy: -534.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225338 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.299 local terms energy: -175.730564 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.170 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -475.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992963 (E_RNA) where: Base-Base interactions energy: -301.646 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.407 local terms energy: -173.940175 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -33.634 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -484.913523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.913523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.425674 (E_RNA) where: Base-Base interactions energy: -311.557 where: short stacking energy: -138.211 Base-Backbone interact. energy: 0.130 local terms energy: -173.997746 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -38.963 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -469.380823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.907988 (E_RNA) where: Base-Base interactions energy: -291.777 where: short stacking energy: -131.546 Base-Backbone interact. energy: 0.558 local terms energy: -178.688165 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -43.474 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -444.867641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.867641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.165297 (E_RNA) where: Base-Base interactions energy: -284.272 where: short stacking energy: -112.008 Base-Backbone interact. energy: 0.292 local terms energy: -161.185628 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -37.018 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -434.019173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.019173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.157571 (E_RNA) where: Base-Base interactions energy: -283.640 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.202 local terms energy: -150.316025 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -31.494 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -369.977228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.977228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.135147 (E_RNA) where: Base-Base interactions energy: -221.106 where: short stacking energy: -87.267 Base-Backbone interact. energy: -1.111 local terms energy: -147.917736 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -23.230 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -366.797148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.797148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.983681 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -95.359 Base-Backbone interact. energy: 1.333 local terms energy: -138.990588 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -26.665 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -595.042626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.042626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177473 (E_RNA) where: Base-Base interactions energy: -400.795 where: short stacking energy: -164.314 Base-Backbone interact. energy: -1.184 local terms energy: -193.198597 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -53.285 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -576.601871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.660245 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.253 local terms energy: -191.169204 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -54.029 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -560.373177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806988 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.097 local terms energy: -185.600666 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.225 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -497.238838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339033 (E_RNA) where: Base-Base interactions energy: -320.852 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.613 local terms energy: -175.873821 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -37.591 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -495.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.156958 (E_RNA) where: Base-Base interactions energy: -315.710 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.143 local terms energy: -180.303821 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -46.113 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -473.511436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.511436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.648242 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -126.412 Base-Backbone interact. energy: -0.998 local terms energy: -159.175927 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.354 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: 457 Temperature: 1.200000 Total energy: -453.684418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.684418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.405171 (E_RNA) where: Base-Base interactions energy: -281.662 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.296 local terms energy: -172.447096 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -40.935 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -371.112199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.112199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478634 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.571 local terms energy: -128.926988 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -19.616 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -403.738176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.738176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.942301 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.527 local terms energy: -137.104365 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -25.328 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -355.688086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.999508 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -93.918 Base-Backbone interact. energy: 3.324 local terms energy: -125.842732 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.215 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -585.367302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535790 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -163.393 Base-Backbone interact. energy: -2.158 local terms energy: -197.792616 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -53.057 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -596.152967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245559 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.699 local terms energy: -193.936633 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.904 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: 458 Temperature: 1.000000 Total energy: -544.060701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.161345 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.828 local terms energy: -173.986376 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -46.357 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -503.665993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984561 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -140.611 Base-Backbone interact. energy: 0.563 local terms energy: -181.304256 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -43.468 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -485.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079626 (E_RNA) where: Base-Base interactions energy: -321.824 where: short stacking energy: -135.890 Base-Backbone interact. energy: 0.047 local terms energy: -164.302367 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -36.049 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -471.750931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.009080 (E_RNA) where: Base-Base interactions energy: -289.836 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.284 local terms energy: -181.888874 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -46.672 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -425.433115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.433115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.531937 (E_RNA) where: Base-Base interactions energy: -266.532 where: short stacking energy: -122.286 Base-Backbone interact. energy: 0.836 local terms energy: -159.836346 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.682 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -374.985691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.985691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.157777 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -97.138 Base-Backbone interact. energy: 1.191 local terms energy: -150.855711 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -23.400 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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -408.133825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.133825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.560245 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -97.855 Base-Backbone interact. energy: 0.193 local terms energy: -145.838155 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -28.169 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -356.461795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.461795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.977745 (E_RNA) where: Base-Base interactions energy: -226.059 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.857 local terms energy: -130.062487 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -19.318 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -585.527695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.527695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670228 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.994 local terms energy: -193.955000 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -49.189 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: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -585.541585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653201 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.371 local terms energy: -188.659955 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -56.118 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -559.191153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.191153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331004 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.169 local terms energy: -183.583435 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -46.118 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: 459 Temperature: 1.050000 Total energy: -512.456499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.546264 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.254 local terms energy: -171.243839 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.070 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -462.600102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.890866 (E_RNA) where: Base-Base interactions energy: -296.595 where: short stacking energy: -127.735 Base-Backbone interact. energy: 2.846 local terms energy: -169.141646 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.300 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -446.005184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.005184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.650384 (E_RNA) where: Base-Base interactions energy: -281.768 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.192 local terms energy: -164.689958 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -38.447 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -457.511759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.710182 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -120.079 Base-Backbone interact. energy: -1.221 local terms energy: -163.610223 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -33.079 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -382.330473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.330473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.660572 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.065 local terms energy: -146.063001 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -24.796 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: 459 Temperature: 1.300000 Total energy: -363.313243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.313243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.451338 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.450 local terms energy: -140.645416 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -18.185 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -415.645941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.645941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.969494 (E_RNA) where: Base-Base interactions energy: -275.822 where: short stacking energy: -120.190 Base-Backbone interact. energy: -1.263 local terms energy: -138.884798 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -30.801 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -596.466110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607441 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -155.175 Base-Backbone interact. energy: -1.335 local terms energy: -187.461336 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.282 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: 460 Temperature: 0.950000 Total energy: -571.985337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271490 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -149.280 Base-Backbone interact. energy: -1.459 local terms energy: -188.624283 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -50.420 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -554.564283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.564283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594803 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -152.725 Base-Backbone interact. energy: -1.318 local terms energy: -180.451257 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -47.471 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -460.012056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426620 (E_RNA) where: Base-Base interactions energy: -289.179 where: short stacking energy: -136.888 Base-Backbone interact. energy: -1.680 local terms energy: -169.567081 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.280 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -460.237125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.237125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.322040 (E_RNA) where: Base-Base interactions energy: -288.868 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.227 local terms energy: -171.226582 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -39.731 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -449.123324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.123324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.516338 (E_RNA) where: Base-Base interactions energy: -289.697 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.763 local terms energy: -159.055951 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -38.575 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -409.504028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.504028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.582993 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -104.698 Base-Backbone interact. energy: 2.977 local terms energy: -154.945765 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -25.269 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -401.246461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.246461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.473900 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.663 local terms energy: -147.604675 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -25.529 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: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -383.597987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228607 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -97.281 Base-Backbone interact. energy: 0.016 local terms energy: -132.933209 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -23.820 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -379.777915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096801 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -95.858 Base-Backbone interact. energy: 0.532 local terms energy: -146.380864 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -20.808 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -591.898697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007487 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -160.733 Base-Backbone interact. energy: 0.337 local terms energy: -194.203798 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -52.514 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -551.401120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516652 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -142.501 Base-Backbone interact. energy: -1.130 local terms energy: -174.900009 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -40.433 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -561.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048725 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -149.249 Base-Backbone interact. energy: -1.016 local terms energy: -187.973682 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -46.119 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -494.467467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.467467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.781713 (E_RNA) where: Base-Base interactions energy: -333.626 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.555 local terms energy: -160.601070 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -34.362 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -455.050907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.050907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.266267 (E_RNA) where: Base-Base interactions energy: -292.883 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.179 local terms energy: -162.204050 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -38.993 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -437.740256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.740256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.168737 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.431 local terms energy: -167.321224 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -35.195 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: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -386.148470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264737 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.785 local terms energy: -133.179542 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -11.694 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -421.509173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.509173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.775603 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.143 local terms energy: -148.871517 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -31.489 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -374.152773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.152773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.436703 (E_RNA) where: Base-Base interactions energy: -230.775 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.814 local terms energy: -142.847303 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -22.038 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -357.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.960406 (E_RNA) where: Base-Base interactions energy: -219.603 where: short stacking energy: -90.964 Base-Backbone interact. energy: 0.281 local terms energy: -138.638261 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -19.970 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -609.539839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842192 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -160.072 Base-Backbone interact. energy: -2.635 local terms energy: -195.663363 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -50.454 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: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -561.208510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.296844 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.917 local terms energy: -181.963535 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -43.215 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -554.723486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.723486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.917976 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -149.066 Base-Backbone interact. energy: 0.034 local terms energy: -183.296071 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.193 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: 462 Temperature: 1.050000 Total energy: -481.850298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.850298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.913101 (E_RNA) where: Base-Base interactions energy: -312.928 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.939 local terms energy: -168.046311 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -34.494 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -452.865101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.865101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.013335 (E_RNA) where: Base-Base interactions energy: -288.069 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.962 local terms energy: -163.982393 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -29.145 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -458.310766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.310766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.513014 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.733 local terms energy: -147.633051 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.536 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -448.827649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.827649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.107486 (E_RNA) where: Base-Base interactions energy: -289.694 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.141 local terms energy: -159.271997 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -39.776 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -380.156987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.540738 (E_RNA) where: Base-Base interactions energy: -233.755 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.586 local terms energy: -146.199870 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -28.993 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: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -365.373535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.373535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.006783 (E_RNA) where: Base-Base interactions energy: -226.721 where: short stacking energy: -86.626 Base-Backbone interact. energy: -0.822 local terms energy: -138.463242 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -17.302 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -366.316428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.316428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.316428 (E_RNA) where: Base-Base interactions energy: -234.607 where: short stacking energy: -97.396 Base-Backbone interact. energy: 0.135 local terms energy: -131.844822 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -601.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.799191 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -169.583 Base-Backbone interact. energy: 0.753 local terms energy: -205.219418 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -52.512 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -561.719390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951994 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -152.947 Base-Backbone interact. energy: -2.370 local terms energy: -185.358290 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -43.159 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -569.910479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.188011 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -144.451 Base-Backbone interact. energy: -1.807 local terms energy: -192.644130 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -46.087 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -484.163915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.416711 (E_RNA) where: Base-Base interactions energy: -331.761 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.118 local terms energy: -152.537644 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -38.271 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -488.050322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.050322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206426 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.014 local terms energy: -169.487408 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.470 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -440.493555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.493555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.951983 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -109.546 Base-Backbone interact. energy: -1.043 local terms energy: -149.465455 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -22.818 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: 463 Temperature: 1.200000 Total energy: -440.961436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.961436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.302775 (E_RNA) where: Base-Base interactions energy: -294.076 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.197 local terms energy: -147.030197 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -32.971 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -384.920024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.920024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.077429 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -106.985 Base-Backbone interact. energy: 0.155 local terms energy: -143.004714 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -24.814 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -361.963865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.963865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537165 (E_RNA) where: Base-Base interactions energy: -228.233 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.810 local terms energy: -133.494954 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -19.249 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -381.776304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.951864 (E_RNA) where: Base-Base interactions energy: -239.693 where: short stacking energy: -98.175 Base-Backbone interact. energy: 0.179 local terms energy: -142.437984 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -27.113 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -574.271576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309306 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -156.571 Base-Backbone interact. energy: 0.272 local terms energy: -197.330636 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.651 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -585.190089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.190089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593427 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.946 local terms energy: -193.743592 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -58.708 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -551.475770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.475770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576262 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.865 local terms energy: -190.329975 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -47.087 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -461.155939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.155939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259922 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -123.401 Base-Backbone interact. energy: -1.515 local terms energy: -173.162076 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -34.166 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -506.093421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.093421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482578 (E_RNA) where: Base-Base interactions energy: -340.029 where: short stacking energy: -124.763 Base-Backbone interact. energy: -2.776 local terms energy: -163.677408 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -38.168 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: 464 Temperature: 1.150000 Total energy: -451.079764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.079764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459565 (E_RNA) where: Base-Base interactions energy: -297.979 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.556 local terms energy: -152.924687 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -27.379 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -419.097525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.097525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.433859 (E_RNA) where: Base-Base interactions energy: -263.937 where: short stacking energy: -110.686 Base-Backbone interact. energy: 0.099 local terms energy: -155.595339 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -29.721 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -381.268141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.268141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.371293 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -103.986 Base-Backbone interact. energy: -1.140 local terms energy: -143.153261 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -22.611 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -349.982619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.982619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.512753 (E_RNA) where: Base-Base interactions energy: -210.936 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.708 local terms energy: -138.868510 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -15.932 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -352.788664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.788664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.006129 (E_RNA) where: Base-Base interactions energy: -217.794 where: short stacking energy: -89.413 Base-Backbone interact. energy: 0.812 local terms energy: -136.023889 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -21.475 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -572.336460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.336460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640037 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.807 local terms energy: -180.154328 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -45.846 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -588.313353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551679 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -156.965 Base-Backbone interact. energy: 0.499 local terms energy: -186.629586 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.084 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -534.115176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.115176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455915 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -142.916 Base-Backbone interact. energy: -1.626 local terms energy: -178.776966 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -45.446 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: 465 Temperature: 1.050000 Total energy: -540.017272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276472 (E_RNA) where: Base-Base interactions energy: -350.945 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.469 local terms energy: -188.861792 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.493 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -455.681905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.681905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.030577 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -123.588 Base-Backbone interact. energy: -1.340 local terms energy: -168.335436 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -36.042 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -441.538767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.538767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.741047 (E_RNA) where: Base-Base interactions energy: -289.025 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.122 local terms energy: -152.593751 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -26.260 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -401.136031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.136031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.355513 (E_RNA) where: Base-Base interactions energy: -270.386 where: short stacking energy: -108.479 Base-Backbone interact. energy: -0.598 local terms energy: -130.371468 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -24.699 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -374.039714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.039714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214892 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.304 local terms energy: -142.422837 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -31.977 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -362.697365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.227210 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.351 local terms energy: -147.119529 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -22.976 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: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -366.987123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.987123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.460783 (E_RNA) where: Base-Base interactions energy: -234.656 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.722 local terms energy: -132.082373 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -27.825 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -607.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.833909 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.378 local terms energy: -198.309496 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -54.424 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -570.587276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867355 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.244 local terms energy: -186.615409 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -44.668 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -546.954081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241970 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.430 local terms energy: -181.707417 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -43.135 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -548.784857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.784857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.917236 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -152.274 Base-Backbone interact. energy: 1.022 local terms energy: -172.471061 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -49.915 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -461.414715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.414715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539856 (E_RNA) where: Base-Base interactions energy: -295.706 where: short stacking energy: -124.940 Base-Backbone interact. energy: -0.793 local terms energy: -165.041526 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -32.259 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -457.802455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.802455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946794 (E_RNA) where: Base-Base interactions energy: -288.509 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.466 local terms energy: -168.971896 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -34.990 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -429.857094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.138978 (E_RNA) where: Base-Base interactions energy: -279.429 where: short stacking energy: -114.460 Base-Backbone interact. energy: 0.055 local terms energy: -150.764584 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -33.298 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: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -367.425540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.425540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.869454 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.516 local terms energy: -124.581415 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -26.776 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -372.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.897838 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.086 local terms energy: -143.235701 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -27.698 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -365.020237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.646407 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -100.334 Base-Backbone interact. energy: -1.311 local terms energy: -135.096868 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -18.231 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -597.789279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.789279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075604 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.390 local terms energy: -188.125695 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -48.681 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -581.373242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602909 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.743 local terms energy: -202.985255 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -48.838 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -548.576012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.731856 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -137.901 Base-Backbone interact. energy: -0.133 local terms energy: -191.363361 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -49.606 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -550.706127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.706127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862841 (E_RNA) where: Base-Base interactions energy: -387.485 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.582 local terms energy: -162.795647 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -52.779 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -481.943043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.996165 (E_RNA) where: Base-Base interactions energy: -310.268 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.650 local terms energy: -171.077253 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -35.862 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -445.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.007264 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.520 local terms energy: -161.171152 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -33.351 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: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -391.699280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830682 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -85.977 Base-Backbone interact. energy: 1.310 local terms energy: -139.903458 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -18.127 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: 467 Temperature: 1.250000 Total energy: -389.994276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.994276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.289643 (E_RNA) where: Base-Base interactions energy: -249.797 where: short stacking energy: -101.244 Base-Backbone interact. energy: -0.268 local terms energy: -140.224443 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -26.793 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: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -377.699241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.699241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.974568 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -107.898 Base-Backbone interact. energy: -2.891 local terms energy: -131.410169 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -20.207 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -338.864955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.864955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.044703 (E_RNA) where: Base-Base interactions energy: -213.778 where: short stacking energy: -78.360 Base-Backbone interact. energy: -0.347 local terms energy: -124.918982 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -15.490 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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070387 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.384 local terms energy: -197.483090 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -54.336 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -564.633762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.759927 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.594 local terms energy: -192.568143 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -49.612 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -549.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686303 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -150.156 Base-Backbone interact. energy: 1.056 local terms energy: -180.938010 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -44.850 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -503.169412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597086 (E_RNA) where: Base-Base interactions energy: -335.919 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.178 local terms energy: -167.500400 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -42.359 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -495.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783653 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.843 local terms energy: -158.836341 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.110 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -444.501773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.501773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.711837 (E_RNA) where: Base-Base interactions energy: -274.283 where: short stacking energy: -113.659 Base-Backbone interact. energy: -1.232 local terms energy: -169.196093 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -34.208 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -409.982387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.982387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.401689 (E_RNA) where: Base-Base interactions energy: -253.830 where: short stacking energy: -104.045 Base-Backbone interact. energy: -0.702 local terms energy: -155.868827 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -25.231 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: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -380.990842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.990842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.106937 (E_RNA) where: Base-Base interactions energy: -227.657 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.309 local terms energy: -153.140819 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -27.075 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -367.163423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.163423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.360037 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -94.172 Base-Backbone interact. energy: 0.224 local terms energy: -135.453972 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -28.636 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -338.150463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.150463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.270162 (E_RNA) where: Base-Base interactions energy: -219.284 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.869 local terms energy: -118.117871 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -11.039 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -606.892305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.984266 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.302 local terms energy: -204.664240 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -51.130 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: 469 Temperature: 0.950000 Total energy: -551.472294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987833 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -154.589 Base-Backbone interact. energy: -1.150 local terms energy: -187.535881 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.422 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -540.776421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.776421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.967597 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -142.505 Base-Backbone interact. energy: -1.502 local terms energy: -176.767767 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -46.911 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -520.516660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.644864 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.404 local terms energy: -176.845847 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -40.364 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -455.777498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.777498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879355 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -116.874 Base-Backbone interact. energy: -1.530 local terms energy: -154.667585 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -30.485 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -444.982245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.982245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.084980 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.170 local terms energy: -176.283957 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -34.796 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -379.988153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.988153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.100215 (E_RNA) where: Base-Base interactions energy: -246.149 where: short stacking energy: -101.501 Base-Backbone interact. energy: -0.904 local terms energy: -133.046556 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -25.459 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -368.557860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.557860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.708660 (E_RNA) where: Base-Base interactions energy: -230.395 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.396 local terms energy: -137.916867 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -15.472 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -385.156780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413857 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.515 local terms energy: -129.975584 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -26.482 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -352.708095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.429774 (E_RNA) where: Base-Base interactions energy: -211.725 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.209 local terms energy: -141.495436 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -599.173074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.223298 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.751 local terms energy: -197.798721 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -52.478 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: 470 Temperature: 0.950000 Total energy: -567.956016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997849 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.522 local terms energy: -195.020493 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -45.537 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: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -549.206731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353034 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -145.401 Base-Backbone interact. energy: 0.119 local terms energy: -182.081367 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.085 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -534.338601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.338601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878979 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -140.177 Base-Backbone interact. energy: 0.833 local terms energy: -171.117613 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -45.887 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -456.761188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.761188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217906 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -124.573 Base-Backbone interact. energy: 0.253 local terms energy: -169.340264 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -31.347 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -441.177064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.177064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591308 (E_RNA) where: Base-Base interactions energy: -278.386 where: short stacking energy: -117.495 Base-Backbone interact. energy: 0.421 local terms energy: -163.626770 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -29.306 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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -402.603828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.603828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.632440 (E_RNA) where: Base-Base interactions energy: -264.185 where: short stacking energy: -104.981 Base-Backbone interact. energy: 5.302 local terms energy: -143.749845 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -30.394 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: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -403.013031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.013031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.468955 (E_RNA) where: Base-Base interactions energy: -256.092 where: short stacking energy: -113.831 Base-Backbone interact. energy: 0.291 local terms energy: -147.667707 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -23.955 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -360.120549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.120549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.289291 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -89.255 Base-Backbone interact. energy: 1.572 local terms energy: -133.195144 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -24.391 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -367.449440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.449440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.992132 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -102.473 Base-Backbone interact. energy: 2.168 local terms energy: -124.500111 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -22.302 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -599.251453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412164 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.285 local terms energy: -193.747681 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.907 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: 471 Temperature: 0.950000 Total energy: -553.481740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687842 (E_RNA) where: Base-Base interactions energy: -367.297 where: short stacking energy: -152.813 Base-Backbone interact. energy: 0.046 local terms energy: -186.436862 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.802 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: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -541.999262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.139516 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.016 local terms energy: -178.663141 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -42.703 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: 471 Temperature: 1.050000 Total energy: -548.365205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599927 (E_RNA) where: Base-Base interactions energy: -368.367 where: short stacking energy: -139.992 Base-Backbone interact. energy: 0.361 local terms energy: -180.593515 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.469 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: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -487.683221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.683221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.156405 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.808 local terms energy: -172.058112 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -40.927 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -463.853038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.853038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.492059 (E_RNA) where: Base-Base interactions energy: -301.833 where: short stacking energy: -133.622 Base-Backbone interact. energy: -1.104 local terms energy: -161.555146 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.780 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -383.448639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.448639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.629150 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.552 local terms energy: -144.790218 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -25.909 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -386.936071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.936071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.241357 (E_RNA) where: Base-Base interactions energy: -238.692 where: short stacking energy: -109.826 Base-Backbone interact. energy: 0.718 local terms energy: -149.267256 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -30.504 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -415.788321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.788321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.183886 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -105.666 Base-Backbone interact. energy: -2.219 local terms energy: -138.517654 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -30.912 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -366.236376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.236376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.672527 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.017 local terms energy: -134.962099 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -24.612 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.167728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.167728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460545 (E_RNA) where: Base-Base interactions energy: -396.705 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.707 local terms energy: -211.049185 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -58.691 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: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -555.666302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934585 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.899 local terms energy: -188.156672 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -43.442 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: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -549.069414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206579 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.356 local terms energy: -173.237474 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -35.650 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -542.052561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.052561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.195362 (E_RNA) where: Base-Base interactions energy: -361.867 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.266 local terms energy: -180.062777 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.532 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -482.062710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.062710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144220 (E_RNA) where: Base-Base interactions energy: -315.123 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.961 local terms energy: -167.060457 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -38.280 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -468.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.116988 (E_RNA) where: Base-Base interactions energy: -309.491 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.122 local terms energy: -159.504863 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.228 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -397.812929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.987530 (E_RNA) where: Base-Base interactions energy: -267.909 where: short stacking energy: -99.768 Base-Backbone interact. energy: -0.590 local terms energy: -129.488837 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -21.808 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -376.458095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.458095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.684027 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -95.736 Base-Backbone interact. energy: 0.907 local terms energy: -131.543296 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -21.425 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: 472 Temperature: 1.300000 Total energy: -366.394983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.496747 (E_RNA) where: Base-Base interactions energy: -227.284 where: short stacking energy: -88.400 Base-Backbone interact. energy: 0.451 local terms energy: -139.664249 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -26.650 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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -363.067766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.618892 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -96.590 Base-Backbone interact. energy: 2.910 local terms energy: -131.810822 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -23.998 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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -605.992576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.992576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.019363 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.611 local terms energy: -203.737388 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -53.248 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -561.030580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.030580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207852 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -151.355 Base-Backbone interact. energy: -1.169 local terms energy: -176.852903 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -42.979 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: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -541.411010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469662 (E_RNA) where: Base-Base interactions energy: -359.427 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.447 local terms energy: -181.595800 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -47.589 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -527.181155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.181155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.281136 (E_RNA) where: Base-Base interactions energy: -337.747 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.261 local terms energy: -189.273787 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -47.854 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -467.111016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.111016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.442766 (E_RNA) where: Base-Base interactions energy: -306.183 where: short stacking energy: -135.198 Base-Backbone interact. energy: 0.782 local terms energy: -162.042022 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -37.182 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -467.075179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.075179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.606770 (E_RNA) where: Base-Base interactions energy: -299.469 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.563 local terms energy: -167.574704 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -35.863 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: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -403.025752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.025752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.129446 (E_RNA) where: Base-Base interactions energy: -263.455 where: short stacking energy: -116.455 Base-Backbone interact. energy: -1.751 local terms energy: -137.923114 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.825 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -377.715355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.715355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.904333 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -103.577 Base-Backbone interact. energy: -0.167 local terms energy: -141.892838 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -19.305 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -373.241655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.241655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.476600 (E_RNA) where: Base-Base interactions energy: -231.182 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.356 local terms energy: -141.937946 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -20.054 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -360.760102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.760102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826727 (E_RNA) where: Base-Base interactions energy: -230.807 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.383 local terms energy: -129.637323 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -16.373 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -604.081300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340191 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -163.437 Base-Backbone interact. energy: -1.512 local terms energy: -197.177887 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -57.017 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -555.244668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705436 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -140.560 Base-Backbone interact. energy: -1.519 local terms energy: -186.527346 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -44.096 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -547.007062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050680 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.053 local terms energy: -187.197442 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -44.277 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: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -531.918029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.918029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188797 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.369 local terms energy: -174.224398 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -51.052 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: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -480.485204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.485204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.575932 (E_RNA) where: Base-Base interactions energy: -314.465 where: short stacking energy: -138.043 Base-Backbone interact. energy: 0.615 local terms energy: -166.725467 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -41.989 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: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -464.286686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.286686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348974 (E_RNA) where: Base-Base interactions energy: -295.323 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.352 local terms energy: -168.673792 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.660 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: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -401.624667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.624667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.921482 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.231 local terms energy: -157.858005 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -32.397 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -387.647838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.647838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.752349 (E_RNA) where: Base-Base interactions energy: -240.557 where: short stacking energy: -100.394 Base-Backbone interact. energy: -2.466 local terms energy: -144.728918 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -23.984 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -381.249516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.249516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.660158 (E_RNA) where: Base-Base interactions energy: -266.220 where: short stacking energy: -109.723 Base-Backbone interact. energy: -1.596 local terms energy: -113.843972 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -25.350 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -363.811458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.811458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.089872 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.214 local terms energy: -136.155048 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -18.992 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -603.806095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.806095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856391 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.719 local terms energy: -196.026624 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -57.290 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -561.200768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319103 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -136.765 Base-Backbone interact. energy: -2.656 local terms energy: -187.286608 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -43.104 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -547.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002611 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.393 local terms energy: -176.303795 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -44.677 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -537.611768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.611768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.842759 (E_RNA) where: Base-Base interactions energy: -347.392 where: short stacking energy: -139.890 Base-Backbone interact. energy: -2.126 local terms energy: -188.324911 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -40.117 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -454.954691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.954691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.021145 (E_RNA) where: Base-Base interactions energy: -297.605 where: short stacking energy: -118.975 Base-Backbone interact. energy: 2.308 local terms energy: -159.724142 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -32.793 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -478.399127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.399127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.520539 (E_RNA) where: Base-Base interactions energy: -305.885 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.492 local terms energy: -172.143273 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -36.279 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -400.949513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.949513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.080105 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -108.363 Base-Backbone interact. energy: -0.926 local terms energy: -143.929592 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -21.014 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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -423.178500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.178500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.222506 (E_RNA) where: Base-Base interactions energy: -274.370 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.097 local terms energy: -148.754996 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -30.225 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -361.552583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.552583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.773868 (E_RNA) where: Base-Base interactions energy: -241.090 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.372 local terms energy: -120.311608 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -20.243 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -353.582204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.582204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.993385 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -95.100 Base-Backbone interact. energy: -1.388 local terms energy: -126.921220 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -14.070 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -604.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448451 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -159.529 Base-Backbone interact. energy: -1.078 local terms energy: -192.968709 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.003 (S_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: 476 Temperature: 0.950000 Total energy: -560.822013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955795 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.687 local terms energy: -194.083198 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.587 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: 476 Temperature: 1.000000 Total energy: -541.376821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.601997 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -142.452 Base-Backbone interact. energy: 1.183 local terms energy: -189.487744 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -46.446 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -525.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039217 (E_RNA) where: Base-Base interactions energy: -350.502 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.711 local terms energy: -174.826695 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -480.122467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.122467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150271 (E_RNA) where: Base-Base interactions energy: -314.487 where: short stacking energy: -131.844 Base-Backbone interact. energy: 0.220 local terms energy: -165.883887 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -38.920 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -460.368015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.368015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.400215 (E_RNA) where: Base-Base interactions energy: -293.158 where: short stacking energy: -132.241 Base-Backbone interact. energy: -1.010 local terms energy: -166.232631 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -46.696 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: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -450.710950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.710950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348990 (E_RNA) where: Base-Base interactions energy: -286.097 where: short stacking energy: -127.742 Base-Backbone interact. energy: 0.331 local terms energy: -165.582651 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -35.151 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -372.050883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.050883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130889 (E_RNA) where: Base-Base interactions energy: -243.842 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.234 local terms energy: -128.054697 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -24.329 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -371.385869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.385869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.622922 (E_RNA) where: Base-Base interactions energy: -243.131 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.708 local terms energy: -127.784083 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -23.982 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -355.624721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.624721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.827301 (E_RNA) where: Base-Base interactions energy: -231.700 where: short stacking energy: -88.452 Base-Backbone interact. energy: -1.719 local terms energy: -122.408099 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -23.595 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: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -601.058488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058488 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.739 local terms energy: -192.356540 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -585.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.888816 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.650 local terms energy: -188.303857 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -46.603 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -545.931984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325254 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.147 local terms energy: -185.330803 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.329 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -522.344443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.344443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478327 (E_RNA) where: Base-Base interactions energy: -342.848 where: short stacking energy: -136.058 Base-Backbone interact. energy: 0.587 local terms energy: -180.217474 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -39.969 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: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -476.038607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.038607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152098 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -132.461 Base-Backbone interact. energy: -1.286 local terms energy: -161.664515 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.777 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -436.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.369774 (E_RNA) where: Base-Base interactions energy: -283.115 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.742 local terms energy: -153.513386 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -27.614 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -423.712885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.073624 (E_RNA) where: Base-Base interactions energy: -275.469 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.457 local terms energy: -148.147328 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -39.141 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: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -362.696017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.696017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722532 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -91.306 Base-Backbone interact. energy: 2.072 local terms energy: -149.383571 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -20.269 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -361.081167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.278730 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -88.310 Base-Backbone interact. energy: -1.247 local terms energy: -134.911458 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -18.881 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -363.461756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.626617 (E_RNA) where: Base-Base interactions energy: -225.795 where: short stacking energy: -90.978 Base-Backbone interact. energy: 0.358 local terms energy: -138.189573 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -22.597 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.161988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319474 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.490 local terms energy: -177.538531 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.182 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -584.394754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667823 (E_RNA) where: Base-Base interactions energy: -400.759 where: short stacking energy: -154.717 Base-Backbone interact. energy: -1.766 local terms energy: -182.142192 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -49.580 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -556.181202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.365458 (E_RNA) where: Base-Base interactions energy: -372.206 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.529 local terms energy: -183.630099 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.328 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -527.150141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.150141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299740 (E_RNA) where: Base-Base interactions energy: -345.933 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.512 local terms energy: -180.855015 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -44.288 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -478.490081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.002339 (E_RNA) where: Base-Base interactions energy: -319.513 where: short stacking energy: -138.715 Base-Backbone interact. energy: -1.413 local terms energy: -158.077156 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -37.367 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -483.593128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.593128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106929 (E_RNA) where: Base-Base interactions energy: -311.202 where: short stacking energy: -140.476 Base-Backbone interact. energy: -1.301 local terms energy: -171.604007 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.477 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -443.093659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.093659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158048 (E_RNA) where: Base-Base interactions energy: -284.231 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.208 local terms energy: -158.719227 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -30.389 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -366.478976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.669666 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -96.973 Base-Backbone interact. energy: -3.379 local terms energy: -126.727922 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -19.644 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -362.476057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.476057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.078579 (E_RNA) where: Base-Base interactions energy: -230.302 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.330 local terms energy: -132.446726 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -13.803 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -350.297001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.297001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.471414 (E_RNA) where: Base-Base interactions energy: -221.235 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.691 local terms energy: -128.545661 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -19.942 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: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -597.289816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711956 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -145.377 Base-Backbone interact. energy: -1.801 local terms energy: -188.254244 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -44.208 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: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -551.021090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.176663 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.202 local terms energy: -177.121272 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -42.242 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -573.494760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675808 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -144.320 Base-Backbone interact. energy: 2.294 local terms energy: -183.044029 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.848 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -535.342227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.537510 (E_RNA) where: Base-Base interactions energy: -348.771 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.585 local terms energy: -186.181235 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -39.996 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -483.106251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.106251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534655 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.450 local terms energy: -174.997274 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -39.382 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -502.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.202148 (E_RNA) where: Base-Base interactions energy: -325.685 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.494 local terms energy: -176.022853 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -43.654 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -434.210233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.210233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294286 (E_RNA) where: Base-Base interactions energy: -288.933 where: short stacking energy: -101.539 Base-Backbone interact. energy: -1.833 local terms energy: -143.528344 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -26.574 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -369.000875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.000875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359441 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -88.630 Base-Backbone interact. energy: -1.445 local terms energy: -141.704562 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -18.136 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -370.156510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.156510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.232416 (E_RNA) where: Base-Base interactions energy: -236.634 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.166 local terms energy: -133.432636 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.637 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -355.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.054041 (E_RNA) where: Base-Base interactions energy: -232.990 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.152 local terms energy: -122.912684 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -17.078 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: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -588.066920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199768 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.442 local terms energy: -178.438812 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -46.337 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -563.554518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585127 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.976 local terms energy: -185.267619 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.604 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -556.748387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863487 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.220 local terms energy: -179.160323 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.573 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -560.120282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712094 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.538 local terms energy: -177.285111 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -52.319 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -481.426948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.426948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.597548 (E_RNA) where: Base-Base interactions energy: -304.507 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.087 local terms energy: -177.003929 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -36.166 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -465.426186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532901 (E_RNA) where: Base-Base interactions energy: -302.361 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.283 local terms energy: -162.888029 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -36.511 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -408.654744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.654744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506857 (E_RNA) where: Base-Base interactions energy: -259.413 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.264 local terms energy: -149.830266 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -30.029 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -386.114079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.222351 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -100.825 Base-Backbone interact. energy: 1.922 local terms energy: -149.735759 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -20.717 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -389.537530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.785272 (E_RNA) where: Base-Base interactions energy: -241.385 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.344 local terms energy: -148.056120 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -27.899 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -348.996212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.996212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.139963 (E_RNA) where: Base-Base interactions energy: -218.520 where: short stacking energy: -96.719 Base-Backbone interact. energy: -1.011 local terms energy: -129.608543 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -24.431 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: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -598.273034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321794 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -145.654 Base-Backbone interact. energy: 0.034 local terms energy: -183.510528 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -43.039 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -550.794096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910009 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.371 local terms energy: -183.175078 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -42.342 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -559.249387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362591 (E_RNA) where: Base-Base interactions energy: -375.346 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.385 local terms energy: -183.631647 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.675 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -538.992458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419736 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -147.991 Base-Backbone interact. energy: 1.766 local terms energy: -192.945604 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -48.458 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -487.795886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.795886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.854466 (E_RNA) where: Base-Base interactions energy: -312.895 where: short stacking energy: -130.720 Base-Backbone interact. energy: 0.595 local terms energy: -175.554833 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -40.084 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: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -504.698986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.698986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806411 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.529 local terms energy: -173.046066 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -36.261 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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -390.372993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.430289 (E_RNA) where: Base-Base interactions energy: -244.493 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.404 local terms energy: -145.533060 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -18.147 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: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -396.046606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.046606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.086274 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.650 local terms energy: -143.106671 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.640 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -371.378955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.378955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.589015 (E_RNA) where: Base-Base interactions energy: -235.244 where: short stacking energy: -97.335 Base-Backbone interact. energy: 1.347 local terms energy: -137.691166 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -25.490 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -351.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.236538 (E_RNA) where: Base-Base interactions energy: -213.638 where: short stacking energy: -92.852 Base-Backbone interact. energy: -1.053 local terms energy: -137.546147 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -17.913 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.037075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318545 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -152.124 Base-Backbone interact. energy: -1.144 local terms energy: -198.968499 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -40.682 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: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -563.963813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011039 (E_RNA) where: Base-Base interactions energy: -367.467 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.468 local terms energy: -196.075783 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -54.472 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -543.764937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.764937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935682 (E_RNA) where: Base-Base interactions energy: -349.827 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.104 local terms energy: -194.004896 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -45.824 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -546.073049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103336 (E_RNA) where: Base-Base interactions energy: -353.498 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.677 local terms energy: -191.927735 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -483.687634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.021520 (E_RNA) where: Base-Base interactions energy: -312.400 where: short stacking energy: -131.938 Base-Backbone interact. energy: -1.376 local terms energy: -170.245533 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.809 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -469.414014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.414014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.716715 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -126.531 Base-Backbone interact. energy: -0.423 local terms energy: -166.777208 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -36.845 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -435.225170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.225170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.518882 (E_RNA) where: Base-Base interactions energy: -285.238 where: short stacking energy: -122.167 Base-Backbone interact. energy: -1.132 local terms energy: -149.148920 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -26.778 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -390.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652783 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -91.012 Base-Backbone interact. energy: -0.788 local terms energy: -143.752673 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -24.540 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -375.290150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.290150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303208 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -97.799 Base-Backbone interact. energy: 1.319 local terms energy: -138.491843 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -23.436 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -360.129165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.129165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628028 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.673 local terms energy: -144.179232 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -23.253 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: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.496701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.741816 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -149.326 Base-Backbone interact. energy: -1.148 local terms energy: -197.898946 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -46.931 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -564.234906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250234 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.506 local terms energy: -176.395953 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -42.378 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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -532.017180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.149692 (E_RNA) where: Base-Base interactions energy: -350.326 where: short stacking energy: -147.304 Base-Backbone interact. energy: 0.382 local terms energy: -182.205945 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -45.871 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -540.089316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.089316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214120 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.664 local terms energy: -177.240717 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -47.064 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: 483 Temperature: 1.100000 Total energy: -481.604046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.604046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919250 (E_RNA) where: Base-Base interactions energy: -308.277 where: short stacking energy: -121.871 Base-Backbone interact. energy: 0.076 local terms energy: -173.718589 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -41.045 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -441.628165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.628165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.101702 (E_RNA) where: Base-Base interactions energy: -301.460 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.750 local terms energy: -139.892591 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -26.959 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: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -441.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.515278 (E_RNA) where: Base-Base interactions energy: -283.110 where: short stacking energy: -113.428 Base-Backbone interact. energy: 0.991 local terms energy: -159.395535 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -33.179 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -423.705832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.899523 (E_RNA) where: Base-Base interactions energy: -276.789 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.392 local terms energy: -146.718131 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -39.119 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -374.578420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.578420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.889518 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -92.393 Base-Backbone interact. energy: 0.908 local terms energy: -146.725977 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -22.351 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -360.531453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.531453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.697538 (E_RNA) where: Base-Base interactions energy: -224.943 where: short stacking energy: -90.708 Base-Backbone interact. energy: 3.042 local terms energy: -138.796685 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -19.723 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: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -606.613704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906063 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.458 local terms energy: -187.820856 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.099 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -564.796226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911931 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.893 local terms energy: -182.136475 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -45.908 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: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -544.830875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.830875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.064098 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.455 local terms energy: -179.238538 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -48.790 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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -536.949654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492325 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.654 local terms energy: -175.703260 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -45.350 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -452.165000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.248598 (E_RNA) where: Base-Base interactions energy: -281.727 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.204 local terms energy: -170.317743 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -29.044 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -458.013465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.013465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.159754 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -130.183 Base-Backbone interact. energy: -0.335 local terms energy: -165.975416 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -34.248 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -447.773230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.773230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.006545 (E_RNA) where: Base-Base interactions energy: -290.956 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.385 local terms energy: -156.665295 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.901 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -441.560481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.560481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.785977 (E_RNA) where: Base-Base interactions energy: -287.324 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.320 local terms energy: -154.142064 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -32.954 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: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -379.681332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.681332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.212391 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -96.334 Base-Backbone interact. energy: 0.328 local terms energy: -133.824375 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -21.917 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -337.800033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.054758 (E_RNA) where: Base-Base interactions energy: -194.051 where: short stacking energy: -82.167 Base-Backbone interact. energy: -0.574 local terms energy: -143.429292 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -19.304 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -612.134754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.196177 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.228 local terms energy: -184.783281 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.490 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -560.399444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484005 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.868 local terms energy: -183.805060 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -44.701 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: 485 Temperature: 1.000000 Total energy: -540.074014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.117594 (E_RNA) where: Base-Base interactions energy: -358.192 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.238 local terms energy: -181.687142 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -42.518 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -536.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643948 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.643 local terms energy: -180.719687 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -39.654 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -484.414032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.414032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786444 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -128.881 Base-Backbone interact. energy: -1.922 local terms energy: -166.954298 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.013 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -471.630856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.630856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799195 (E_RNA) where: Base-Base interactions energy: -291.028 where: short stacking energy: -129.672 Base-Backbone interact. energy: 0.259 local terms energy: -181.030307 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -41.998 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -436.368140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.368140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.862515 (E_RNA) where: Base-Base interactions energy: -271.689 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.470 local terms energy: -164.703811 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -31.403 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -422.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.606941 (E_RNA) where: Base-Base interactions energy: -271.768 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.734 local terms energy: -150.105270 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.304 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: 485 Temperature: 1.300000 Total energy: -354.064673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.064673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194100 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -85.923 Base-Backbone interact. energy: 2.379 local terms energy: -133.160133 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -12.162 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -351.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.108371 (E_RNA) where: Base-Base interactions energy: -212.873 where: short stacking energy: -91.977 Base-Backbone interact. energy: 1.509 local terms energy: -141.744330 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 1.371 (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: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -606.827580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836005 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -160.395 Base-Backbone interact. energy: -1.527 local terms energy: -194.067004 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -569.583452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050233 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -149.244 Base-Backbone interact. energy: -1.180 local terms energy: -201.447942 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -54.271 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -555.833188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981384 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -139.253 Base-Backbone interact. energy: -1.065 local terms energy: -172.042837 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -41.582 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -510.714325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.972440 (E_RNA) where: Base-Base interactions energy: -336.730 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.136 local terms energy: -174.105982 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.443 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -469.486114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.801013 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.832 local terms energy: -150.938124 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -31.798 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -459.254127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.616404 (E_RNA) where: Base-Base interactions energy: -298.031 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.849 local terms energy: -160.736383 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -44.761 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: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -407.783577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.783577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.909345 (E_RNA) where: Base-Base interactions energy: -268.244 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.459 local terms energy: -139.206663 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -25.657 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -422.776853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.776853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795624 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.212 local terms energy: -151.239763 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -32.879 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -360.633663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.633663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.946016 (E_RNA) where: Base-Base interactions energy: -223.914 where: short stacking energy: -96.469 Base-Backbone interact. energy: 0.919 local terms energy: -137.950919 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -33.241 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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -354.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484588 (E_RNA) where: Base-Base interactions energy: -226.951 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.350 local terms energy: -127.183935 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -21.491 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: 487 Temperature: 0.900000 Total energy: -617.716336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.716336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.982670 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -154.318 Base-Backbone interact. energy: 0.881 local terms energy: -185.360472 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.544 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -569.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322925 (E_RNA) where: Base-Base interactions energy: -384.299 where: short stacking energy: -154.464 Base-Backbone interact. energy: -1.254 local terms energy: -183.770239 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.915 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -545.306982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638870 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.768 local terms energy: -188.679828 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.141 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -526.732289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.732289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.061837 (E_RNA) where: Base-Base interactions energy: -352.826 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.442 local terms energy: -173.793321 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -40.003 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -477.450929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.450929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725159 (E_RNA) where: Base-Base interactions energy: -312.497 where: short stacking energy: -121.953 Base-Backbone interact. energy: -1.082 local terms energy: -164.145844 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -29.467 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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -446.858806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.858806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.263122 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.428 local terms energy: -147.537182 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -28.665 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: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -405.463212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.463212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.896059 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -105.772 Base-Backbone interact. energy: -2.498 local terms energy: -138.466053 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -29.348 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -378.014268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496997 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.823 local terms energy: -143.688458 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -22.522 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: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -421.183719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.183719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.465807 (E_RNA) where: Base-Base interactions energy: -271.825 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.757 local terms energy: -148.883887 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -34.645 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -359.640453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.640453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.842378 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -99.386 Base-Backbone interact. energy: -0.342 local terms energy: -122.386071 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -17.408 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -581.419120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509164 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.320 local terms energy: -179.075091 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -43.990 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -563.283285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321895 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -153.191 Base-Backbone interact. energy: -1.047 local terms energy: -183.114206 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.370 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: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -536.886479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.910842 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.470 local terms energy: -180.731716 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -43.400 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: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -507.129484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171447 (E_RNA) where: Base-Base interactions energy: -332.792 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.380 local terms energy: -173.999353 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -34.091 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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -454.032864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.066965 (E_RNA) where: Base-Base interactions energy: -300.130 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.324 local terms energy: -153.613099 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.276 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -436.449761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.449761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.702845 (E_RNA) where: Base-Base interactions energy: -282.906 where: short stacking energy: -119.290 Base-Backbone interact. energy: -0.465 local terms energy: -153.332354 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -34.800 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -405.221504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.221504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.361831 (E_RNA) where: Base-Base interactions energy: -248.360 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.382 local terms energy: -156.619252 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -31.216 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -378.631943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.631943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.651865 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -108.037 Base-Backbone interact. energy: -1.217 local terms energy: -133.514432 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -21.253 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -369.626906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.719625 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -94.522 Base-Backbone interact. energy: -1.113 local terms energy: -145.389145 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -22.320 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: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -389.013333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.013333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.231605 (E_RNA) where: Base-Base interactions energy: -265.637 where: short stacking energy: -116.098 Base-Backbone interact. energy: 1.785 local terms energy: -125.379838 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -26.737 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: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -600.647398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772325 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.451 local terms energy: -185.012975 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -49.272 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -568.692490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.692490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981985 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.545 local terms energy: -179.512646 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -45.414 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: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -549.448907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.926647 (E_RNA) where: Base-Base interactions energy: -366.679 where: short stacking energy: -151.965 Base-Backbone interact. energy: -1.537 local terms energy: -181.711340 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -45.592 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -464.683402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.875782 (E_RNA) where: Base-Base interactions energy: -282.019 where: short stacking energy: -106.685 Base-Backbone interact. energy: -1.039 local terms energy: -181.817845 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -37.240 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -497.698294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.698294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.763661 (E_RNA) where: Base-Base interactions energy: -335.433 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.778 local terms energy: -161.552490 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -35.579 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: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -445.571249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.571249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716491 (E_RNA) where: Base-Base interactions energy: -298.183 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.554 local terms energy: -146.978979 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -35.133 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -429.021353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.021353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.187979 (E_RNA) where: Base-Base interactions energy: -278.793 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.208 local terms energy: -150.186768 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -32.434 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -364.285870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.285870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.435359 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -88.380 Base-Backbone interact. energy: -1.093 local terms energy: -144.205849 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -24.686 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: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -355.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.502879 (E_RNA) where: Base-Base interactions energy: -238.504 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.352 local terms energy: -116.647122 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -21.991 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -355.805227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.805227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.124892 (E_RNA) where: Base-Base interactions energy: -225.101 where: short stacking energy: -87.266 Base-Backbone interact. energy: 0.199 local terms energy: -131.222488 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -14.559 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -607.003313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355232 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.092 local terms energy: -194.424086 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -49.973 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -570.603951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711221 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.979 local terms energy: -183.709630 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -48.145 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -559.117457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447948 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -151.938 Base-Backbone interact. energy: 1.257 local terms energy: -182.947731 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -45.781 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -449.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.091461 (E_RNA) where: Base-Base interactions energy: -279.641 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.221 local terms energy: -170.229777 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -36.218 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -507.553715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.553715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695450 (E_RNA) where: Base-Base interactions energy: -342.074 where: short stacking energy: -133.340 Base-Backbone interact. energy: 0.270 local terms energy: -165.892292 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -38.928 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -445.175420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.175420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.334985 (E_RNA) where: Base-Base interactions energy: -297.920 where: short stacking energy: -122.427 Base-Backbone interact. energy: 1.738 local terms energy: -149.152909 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -28.543 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -433.037355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182273 (E_RNA) where: Base-Base interactions energy: -278.651 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.513 local terms energy: -154.018941 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -32.845 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -383.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.382337 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -97.444 Base-Backbone interact. energy: -2.689 local terms energy: -140.879308 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -22.739 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: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -357.501901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.738991 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.389 local terms energy: -121.797150 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -21.923 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -366.669841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.123831 (E_RNA) where: Base-Base interactions energy: -247.025 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.219 local terms energy: -119.879524 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -28.075 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: 491 Temperature: 0.900000 Total energy: -603.722112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796905 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.201 local terms energy: -191.699560 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -45.422 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -571.270916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548785 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.615 local terms energy: -195.267558 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -49.235 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -551.163717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.163717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194483 (E_RNA) where: Base-Base interactions energy: -358.561 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.371 local terms energy: -192.262275 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -50.436 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -530.796593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.796593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.978408 (E_RNA) where: Base-Base interactions energy: -348.654 where: short stacking energy: -141.813 Base-Backbone interact. energy: 0.770 local terms energy: -183.094877 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -46.773 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: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -457.037203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.037203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.180675 (E_RNA) where: Base-Base interactions energy: -294.730 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.424 local terms energy: -162.026601 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -38.921 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -448.534258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.586057 (E_RNA) where: Base-Base interactions energy: -279.591 where: short stacking energy: -117.746 Base-Backbone interact. energy: 0.557 local terms energy: -169.551923 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -39.054 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -410.016122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.016122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.258137 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.770 local terms energy: -149.300106 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -26.540 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -387.774704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.942184 (E_RNA) where: Base-Base interactions energy: -240.482 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.171 local terms energy: -147.288972 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -25.872 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -361.149120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.149120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.234157 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.794 local terms energy: -126.519319 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -19.138 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -360.227735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.227735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.755164 (E_RNA) where: Base-Base interactions energy: -217.950 where: short stacking energy: -92.453 Base-Backbone interact. energy: -1.166 local terms energy: -141.639409 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -19.900 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -598.894362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920912 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.758 local terms energy: -168.920449 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -44.647 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -560.370366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.564912 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.504 local terms energy: -192.489083 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -46.929 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -538.026577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.378154 (E_RNA) where: Base-Base interactions energy: -360.033 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.397 local terms energy: -177.947802 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.360 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: 492 Temperature: 1.050000 Total energy: -549.840206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.049751 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.831 local terms energy: -188.394028 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -45.853 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -473.274193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.274193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.461711 (E_RNA) where: Base-Base interactions energy: -311.067 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.251 local terms energy: -162.144209 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -47.911 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -470.858361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.858361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.981574 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -128.330 Base-Backbone interact. energy: 0.517 local terms energy: -164.676675 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -36.886 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: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -399.858044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.258860 (E_RNA) where: Base-Base interactions energy: -248.573 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.858 local terms energy: -150.827891 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -31.419 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: 492 Temperature: 1.250000 Total energy: -376.829587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.325664 (E_RNA) where: Base-Base interactions energy: -222.501 where: short stacking energy: -85.055 Base-Backbone interact. energy: -0.135 local terms energy: -154.690068 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -20.811 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: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -382.202884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.202884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.425417 (E_RNA) where: Base-Base interactions energy: -241.574 where: short stacking energy: -105.229 Base-Backbone interact. energy: -1.085 local terms energy: -139.766534 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -33.295 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -352.798484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.798484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908217 (E_RNA) where: Base-Base interactions energy: -214.720 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.755 local terms energy: -137.433858 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -11.617 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: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -610.445538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517103 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.011 local terms energy: -188.904448 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -46.644 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: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -570.650282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929772 (E_RNA) where: Base-Base interactions energy: -377.425 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.956 local terms energy: -192.548645 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -52.700 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: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -537.647300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775879 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.389 local terms energy: -170.762258 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.093 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -520.766636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135010 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.224 local terms energy: -162.483190 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -45.773 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -453.026942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.026942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.240723 (E_RNA) where: Base-Base interactions energy: -297.031 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.484 local terms energy: -155.725209 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -36.878 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: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -472.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.755412 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.327 local terms energy: -142.718541 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -31.297 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -420.809324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.809324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.915808 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.358 local terms energy: -152.059825 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -32.571 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: 493 Temperature: 1.250000 Total energy: -380.913959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.913959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226949 (E_RNA) where: Base-Base interactions energy: -233.153 where: short stacking energy: -105.262 Base-Backbone interact. energy: 2.393 local terms energy: -150.466914 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -20.626 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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -358.206135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.206135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.437084 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -103.719 Base-Backbone interact. energy: 0.383 local terms energy: -118.250866 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -19.813 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -352.072803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.072803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.683368 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -86.348 Base-Backbone interact. energy: -1.258 local terms energy: -136.380879 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -15.367 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -571.771427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804355 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.261 local terms energy: -177.211211 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -44.907 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -575.577287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667973 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.721 local terms energy: -168.717805 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.693 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: 494 Temperature: 1.000000 Total energy: -540.872293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972735 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.794 local terms energy: -177.326038 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.692 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: 494 Temperature: 1.050000 Total energy: -524.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.849962 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.838 local terms energy: -178.918593 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.399 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -471.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339473 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.310 local terms energy: -167.705656 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -36.178 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -440.697971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.697971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786240 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -107.289 Base-Backbone interact. energy: -1.581 local terms energy: -168.445799 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -27.258 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: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -449.438154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.438154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.641401 (E_RNA) where: Base-Base interactions energy: -292.492 where: short stacking energy: -119.842 Base-Backbone interact. energy: 0.169 local terms energy: -157.317708 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -36.249 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: 494 Temperature: 1.250000 Total energy: -380.212190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.212190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562872 (E_RNA) where: Base-Base interactions energy: -237.861 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.254 local terms energy: -142.448026 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -25.484 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -369.518195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971242 (E_RNA) where: Base-Base interactions energy: -224.791 where: short stacking energy: -97.291 Base-Backbone interact. energy: -0.630 local terms energy: -144.550637 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -22.724 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -362.826603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.826603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.716651 (E_RNA) where: Base-Base interactions energy: -221.220 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.294 local terms energy: -142.202968 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -20.382 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -571.546388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700595 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -151.046 Base-Backbone interact. energy: -1.088 local terms energy: -183.339436 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -48.606 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -580.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752847 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.435 local terms energy: -189.906572 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -44.250 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -547.352743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442711 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -145.636 Base-Backbone interact. energy: -1.492 local terms energy: -176.339384 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -39.360 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -513.452601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.452601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.768741 (E_RNA) where: Base-Base interactions energy: -350.823 where: short stacking energy: -140.066 Base-Backbone interact. energy: -1.331 local terms energy: -161.614758 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.016 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -463.209984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.209984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.732796 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.067 local terms energy: -147.436455 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -38.189 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -453.316332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.074325 (E_RNA) where: Base-Base interactions energy: -285.882 where: short stacking energy: -127.173 Base-Backbone interact. energy: 0.761 local terms energy: -168.952388 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -38.136 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: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -424.919481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.919481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.000948 (E_RNA) where: Base-Base interactions energy: -274.806 where: short stacking energy: -112.218 Base-Backbone interact. energy: 1.379 local terms energy: -151.573865 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -30.077 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: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -372.267282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.267282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.675424 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -95.539 Base-Backbone interact. energy: 0.082 local terms energy: -143.871065 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -20.059 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -381.301002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.301002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.385401 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -99.968 Base-Backbone interact. energy: -1.786 local terms energy: -143.896689 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -21.832 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -338.626504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.626504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745418 (E_RNA) where: Base-Base interactions energy: -214.952 where: short stacking energy: -80.985 Base-Backbone interact. energy: 0.887 local terms energy: -124.681175 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -15.404 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -581.675165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925863 (E_RNA) where: Base-Base interactions energy: -391.923 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.589 local terms energy: -189.414333 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -44.065 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: 496 Temperature: 0.950000 Total energy: -568.314207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784951 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -162.113 Base-Backbone interact. energy: -1.056 local terms energy: -187.669552 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -52.922 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: 496 Temperature: 1.000000 Total energy: -548.311701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.526784 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -145.676 Base-Backbone interact. energy: 0.751 local terms energy: -189.704358 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -44.736 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: 496 Temperature: 1.050000 Total energy: -549.106318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121586 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.641 local terms energy: -183.525972 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -46.216 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: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -461.190990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.190990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536783 (E_RNA) where: Base-Base interactions energy: -305.944 where: short stacking energy: -111.746 Base-Backbone interact. energy: 1.172 local terms energy: -156.763991 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -31.576 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -459.391438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.391438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.687613 (E_RNA) where: Base-Base interactions energy: -292.070 where: short stacking energy: -113.702 Base-Backbone interact. energy: -2.462 local terms energy: -165.155390 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -34.928 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: 496 Temperature: 1.200000 Total energy: -380.915223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.915223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048988 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.725 local terms energy: -134.537001 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -20.230 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -381.984022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.984022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.477142 (E_RNA) where: Base-Base interactions energy: -232.721 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.289 local terms energy: -149.467928 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -29.316 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: 496 Temperature: 1.300000 Total energy: -364.058059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.233191 (E_RNA) where: Base-Base interactions energy: -223.574 where: short stacking energy: -95.392 Base-Backbone interact. energy: 0.554 local terms energy: -141.212818 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -18.347 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: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -351.884749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369296 (E_RNA) where: Base-Base interactions energy: -231.096 where: short stacking energy: -92.388 Base-Backbone interact. energy: 0.605 local terms energy: -121.877693 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -19.093 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: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -577.296069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373216 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -161.496 Base-Backbone interact. energy: -1.127 local terms energy: -171.135752 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -45.244 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -566.904917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067948 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.234 local terms energy: -184.155672 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -46.161 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -554.382652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.854033 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.807 local terms energy: -194.212344 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -46.300 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: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -545.567589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.920087 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.277 local terms energy: -179.779134 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -45.973 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: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -464.751862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.751862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033189 (E_RNA) where: Base-Base interactions energy: -302.365 where: short stacking energy: -121.314 Base-Backbone interact. energy: -0.167 local terms energy: -162.500954 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -34.725 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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -391.691259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839940 (E_RNA) where: Base-Base interactions energy: -247.427 where: short stacking energy: -98.885 Base-Backbone interact. energy: -2.858 local terms energy: -141.555112 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -22.385 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -447.909009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.909009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.049672 (E_RNA) where: Base-Base interactions energy: -296.311 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.144 local terms energy: -151.594077 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.115 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -384.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.282183 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -105.506 Base-Backbone interact. energy: -1.335 local terms energy: -141.634999 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -23.378 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -365.820538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.820538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424118 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -97.011 Base-Backbone interact. energy: 0.973 local terms energy: -125.571319 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -20.357 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -352.412570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.412570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517561 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.428 local terms energy: -133.008774 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -18.084 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -571.213271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325833 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.010 local terms energy: -201.969058 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -580.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.039675 (E_RNA) where: Base-Base interactions energy: -390.594 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.082 local terms energy: -190.363471 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -43.883 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -528.746861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475417 (E_RNA) where: Base-Base interactions energy: -351.095 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.746 local terms energy: -177.634410 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.117 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: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -569.794421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.794421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918007 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.758 local terms energy: -189.083409 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -46.914 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: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -466.244511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.532162 (E_RNA) where: Base-Base interactions energy: -309.397 where: short stacking energy: -118.310 Base-Backbone interact. energy: -3.015 local terms energy: -154.119738 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -31.131 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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -405.473164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.473164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.576103 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.405 local terms energy: -140.099715 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -31.445 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -429.493446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.493446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.002084 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -121.586 Base-Backbone interact. energy: 0.503 local terms energy: -158.097252 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -37.020 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: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -366.088498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.088498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.208141 (E_RNA) where: Base-Base interactions energy: -221.997 where: short stacking energy: -88.950 Base-Backbone interact. energy: 0.427 local terms energy: -144.637504 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -20.702 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: 498 Temperature: 1.300000 Total energy: -359.714208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.714208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.026080 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -96.474 Base-Backbone interact. energy: 2.609 local terms energy: -136.677777 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -21.976 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: 498 Temperature: 1.350000 Total energy: -354.429250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.429250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.820155 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.451 local terms energy: -130.237119 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.340 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: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -565.185107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508504 (E_RNA) where: Base-Base interactions energy: -369.011 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.212 local terms energy: -196.286274 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -50.809 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -555.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805293 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.271 local terms energy: -188.972436 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -45.122 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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -570.697597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877734 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -144.631 Base-Backbone interact. energy: 1.437 local terms energy: -173.002070 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -41.862 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -544.237701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318813 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.641 local terms energy: -174.658356 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.066 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: 499 Temperature: 1.100000 Total energy: -481.826513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.826513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.982196 (E_RNA) where: Base-Base interactions energy: -315.564 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.078 local terms energy: -166.340186 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -37.933 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: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -447.610838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.610838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.650103 (E_RNA) where: Base-Base interactions energy: -282.927 where: short stacking energy: -128.754 Base-Backbone interact. energy: 0.246 local terms energy: -164.969326 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -34.434 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -412.071664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.071664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.257774 (E_RNA) where: Base-Base interactions energy: -255.620 where: short stacking energy: -107.299 Base-Backbone interact. energy: 2.218 local terms energy: -158.855767 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -29.488 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: 499 Temperature: 1.250000 Total energy: -389.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.222825 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -112.064 Base-Backbone interact. energy: -1.036 local terms energy: -143.172110 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -29.010 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: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -372.384184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.384184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446790 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -98.358 Base-Backbone interact. energy: -1.090 local terms energy: -128.921754 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -15.796 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -343.052218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760779 (E_RNA) where: Base-Base interactions energy: -210.426 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.050 local terms energy: -133.283998 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -28.681 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -567.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853779 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.248 local terms energy: -194.919225 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -47.247 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -549.916581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.087675 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.038 local terms energy: -189.211021 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -48.179 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: 500 Temperature: 1.000000 Total energy: -567.740677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902366 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.289 local terms energy: -169.518364 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -49.874 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: 500 Temperature: 1.050000 Total energy: -532.630949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.630949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761637 (E_RNA) where: Base-Base interactions energy: -361.978 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.811 local terms energy: -169.972875 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -41.973 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -471.574479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.966076 (E_RNA) where: Base-Base interactions energy: -291.523 where: short stacking energy: -125.991 Base-Backbone interact. energy: 0.587 local terms energy: -181.029599 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -40.321 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: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -457.669617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.669617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.869352 (E_RNA) where: Base-Base interactions energy: -298.694 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.186 local terms energy: -158.989525 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -36.285 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -385.922263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.136088 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -106.900 Base-Backbone interact. energy: 0.128 local terms energy: -135.400200 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -25.846 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: 500 Temperature: 1.250000 Total energy: -420.013723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.013723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.106482 (E_RNA) where: Base-Base interactions energy: -276.802 where: short stacking energy: -103.335 Base-Backbone interact. energy: 1.243 local terms energy: -144.547163 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -26.505 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -371.718372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.718372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965277 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.749 local terms energy: -114.943242 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -20.996 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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -354.184392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.184392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.204542 (E_RNA) where: Base-Base interactions energy: -225.252 where: short stacking energy: -83.611 Base-Backbone interact. energy: -1.663 local terms energy: -127.289347 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -18.250 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -565.705334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.705334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809712 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -148.225 Base-Backbone interact. energy: -2.934 local terms energy: -187.846118 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -46.671 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -562.438310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560602 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -153.956 Base-Backbone interact. energy: -1.254 local terms energy: -192.682570 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -53.570 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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -550.319424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617718 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.441 local terms energy: -186.400185 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -53.834 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: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -548.490872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.490872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645800 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.180 local terms energy: -175.371207 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -46.588 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -466.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.898954 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.245 local terms energy: -165.505278 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -41.213 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: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -462.968022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.096388 (E_RNA) where: Base-Base interactions energy: -293.915 where: short stacking energy: -122.340 Base-Backbone interact. energy: -0.154 local terms energy: -169.027490 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -39.929 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: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -399.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.064623 (E_RNA) where: Base-Base interactions energy: -253.536 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.422 local terms energy: -146.106243 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -27.341 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: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -390.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.227888 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.340 local terms energy: -141.161352 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -27.819 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -380.106548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514420 (E_RNA) where: Base-Base interactions energy: -241.344 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.298 local terms energy: -138.871558 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -23.061 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: 501 Temperature: 1.350000 Total energy: -338.290564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.911494 (E_RNA) where: Base-Base interactions energy: -228.561 where: short stacking energy: -88.499 Base-Backbone interact. energy: 0.263 local terms energy: -110.613521 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -15.703 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 41644202 moves confirmed later: 49492215 all moves confirmed: 91136417 percent of confirmed moves: 11.392052 current total energy: -509.608801 recalc. total energy: -509.608801 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 31568565 moves confirmed later: 35813110 all moves confirmed: 67381675 percent of confirmed moves: 8.422709 current total energy: -530.615084 recalc. total energy: -530.615084 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30191279 moves confirmed later: 34127880 all moves confirmed: 64319159 percent of confirmed moves: 8.039895 current total energy: -505.610560 recalc. total energy: -505.610560 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 38475474 moves confirmed later: 45264285 all moves confirmed: 83739759 percent of confirmed moves: 10.467470 current total energy: -472.553600 recalc. total energy: -472.553600 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 43984423 moves confirmed later: 52583436 all moves confirmed: 96567859 percent of confirmed moves: 12.070982 current total energy: -373.998269 recalc. total energy: -373.998269 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 43378962 moves confirmed later: 51872526 all moves confirmed: 95251488 percent of confirmed moves: 11.906436 current total energy: -403.564366 recalc. total energy: -403.564366 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43613967 moves confirmed later: 52098448 all moves confirmed: 95712415 percent of confirmed moves: 11.964052 current total energy: -326.179661 recalc. total energy: -326.179661 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 36780218 moves confirmed later: 42938985 all moves confirmed: 79719203 percent of confirmed moves: 9.964900 current total energy: -268.528120 recalc. total energy: -268.528120 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 41584067 moves confirmed later: 49442173 all moves confirmed: 91026240 percent of confirmed moves: 11.378280 current total energy: -323.617691 recalc. total energy: -323.617691 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 44453667 moves confirmed later: 53269384 all moves confirmed: 97723051 percent of confirmed moves: 12.215381 current total energy: -293.170481 recalc. total energy: -293.170481 out arg RESULTS//1/crRNA-1932960a_01 Time of doing 8000000 iterations: 7394.430 seconds