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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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/CT-02737963/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CT-02737963/inputs/seq.fa: 1 curr_seq: _CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCGGGGCCACUUCCAGUGCGGAGUAGCGGAGGCGUGGGGGCCUCGAGG 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 48 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: 245 n_atoms_counter: 245 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((...((((..((............)).))))))))))..))_ nucl1: 18, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 17, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 14, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 13, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 12, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 11, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 3, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 2, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 48.000000 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: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (S_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: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (S_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: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (S_DIST_RNA) chem. 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: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 436.136072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.136072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171893 (E_RNA) where: Base-Base interactions energy: -5.006 where: short stacking energy: -5.006 Base-Backbone interact. energy: -0.000 local terms energy: -187.165656 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 628.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -426.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.707725 (E_RNA) where: Base-Base interactions energy: -308.471 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.726 local terms energy: -123.510487 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. 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: -388.758646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.758646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.923198 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.565 local terms energy: -142.471882 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 8.165 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -368.788487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.788487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.363683 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.424 local terms energy: -135.898280 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 15.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -370.220049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.220049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257388 (E_RNA) where: Base-Base interactions energy: -255.757 where: short stacking energy: -115.006 Base-Backbone interact. energy: 1.402 local terms energy: -130.903106 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 15.037 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -360.843990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.843990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.597729 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.244 local terms energy: -125.687244 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 7.754 (S_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: -384.586536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.586536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.551470 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.993 local terms energy: -112.042005 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 8.965 (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: 2 Temperature: 1.200000 Total energy: -376.055886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.055886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.133757 (E_RNA) where: Base-Base interactions energy: -265.813 where: short stacking energy: -106.837 Base-Backbone interact. energy: -0.941 local terms energy: -114.380115 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. 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: -361.383798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.383798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.061402 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.237 local terms energy: -117.926500 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 5.678 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -345.340024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.340024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.907811 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -97.302 Base-Backbone interact. energy: -1.259 local terms energy: -110.967960 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 4.568 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -365.488522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.488522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793541 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -98.439 Base-Backbone interact. energy: -0.500 local terms energy: -106.385059 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 5.305 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -463.128628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.128628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.991791 (E_RNA) where: Base-Base interactions energy: -319.441 where: short stacking energy: -148.224 Base-Backbone interact. energy: -1.496 local terms energy: -153.054522 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -396.780490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.780490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.462588 (E_RNA) where: Base-Base interactions energy: -274.131 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.388 local terms energy: -137.942849 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 15.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -432.580203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.580203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.937186 (E_RNA) where: Base-Base interactions energy: -293.480 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.186 local terms energy: -148.271231 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 9.357 (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: 3 Temperature: 1.050000 Total energy: -424.970207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.970207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.864754 (E_RNA) where: Base-Base interactions energy: -288.097 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.031 local terms energy: -141.737553 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -434.358894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.358894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.748450 (E_RNA) where: Base-Base interactions energy: -307.386 where: short stacking energy: -154.285 Base-Backbone interact. energy: -1.769 local terms energy: -138.593360 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -395.733310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.733310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.013193 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.667 local terms energy: -98.332547 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -434.135107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.135107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.023718 (E_RNA) where: Base-Base interactions energy: -300.238 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.450 local terms energy: -137.335589 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -425.969300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.356146 (E_RNA) where: Base-Base interactions energy: -297.677 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.536 local terms energy: -130.143119 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 2.387 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -435.179117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.222154 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.591 local terms energy: -122.858688 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. 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: -384.892777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.892777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.485042 (E_RNA) where: Base-Base interactions energy: -292.674 where: short stacking energy: -117.712 Base-Backbone interact. energy: 0.832 local terms energy: -102.642542 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 9.592 (S_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: -476.846412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.292141 (E_RNA) where: Base-Base interactions energy: -334.691 where: short stacking energy: -135.584 Base-Backbone interact. energy: -2.526 local terms energy: -146.075092 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -441.516176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.578110 (E_RNA) where: Base-Base interactions energy: -320.543 where: short stacking energy: -124.335 Base-Backbone interact. energy: 0.146 local terms energy: -128.180861 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 7.062 (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: 4 Temperature: 1.000000 Total energy: -443.070179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.070179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483940 (E_RNA) where: Base-Base interactions energy: -292.855 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.927 local terms energy: -156.702333 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -409.556551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.815012 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.372 local terms energy: -123.891345 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 4.258 (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: 4 Temperature: 1.100000 Total energy: -468.235979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.235979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.615540 (E_RNA) where: Base-Base interactions energy: -320.119 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.565 local terms energy: -155.930700 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 8.380 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -439.172934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.172934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.516162 (E_RNA) where: Base-Base interactions energy: -301.443 where: short stacking energy: -128.917 Base-Backbone interact. energy: 0.897 local terms energy: -144.970521 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 6.343 (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: 4 Temperature: 1.200000 Total energy: -442.296710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.296710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.320937 (E_RNA) where: Base-Base interactions energy: -305.412 where: short stacking energy: -141.518 Base-Backbone interact. energy: 2.197 local terms energy: -143.105052 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 4.024 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -448.379476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.202519 (E_RNA) where: Base-Base interactions energy: -329.888 where: short stacking energy: -126.521 Base-Backbone interact. energy: -1.168 local terms energy: -120.146151 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -459.072059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.072059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.674121 (E_RNA) where: Base-Base interactions energy: -322.970 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.502 local terms energy: -137.202408 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -427.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.385908 (E_RNA) where: Base-Base interactions energy: -326.357 where: short stacking energy: -129.050 Base-Backbone interact. energy: 0.348 local terms energy: -105.377577 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -490.414942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.414942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438627 (E_RNA) where: Base-Base interactions energy: -353.404 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.287 local terms energy: -140.746961 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 4.024 (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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -468.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178979 (E_RNA) where: Base-Base interactions energy: -326.016 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.483 local terms energy: -148.680689 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -493.737630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.737630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.207056 (E_RNA) where: Base-Base interactions energy: -351.972 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.661 local terms energy: -148.573975 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -473.945719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.945719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773649 (E_RNA) where: Base-Base interactions energy: -333.440 where: short stacking energy: -151.173 Base-Backbone interact. energy: -1.046 local terms energy: -146.288413 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -412.990563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.990563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.616400 (E_RNA) where: Base-Base interactions energy: -286.542 where: short stacking energy: -118.824 Base-Backbone interact. energy: -1.602 local terms energy: -132.472330 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. 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: -467.377964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.377964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.083286 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.523 local terms energy: -130.538322 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -403.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.324810 (E_RNA) where: Base-Base interactions energy: -293.944 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.498 local terms energy: -113.883194 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -480.902295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.902295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.452600 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.061 local terms energy: -124.050533 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -446.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.740473 (E_RNA) where: Base-Base interactions energy: -324.763 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.331 local terms energy: -123.645554 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 2.376 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -459.254289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.438388 (E_RNA) where: Base-Base interactions energy: -337.917 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.505 local terms energy: -122.016675 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 1.184 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -476.218028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.218028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.820986 (E_RNA) where: Base-Base interactions energy: -328.644 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.116 local terms energy: -154.060888 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 6.603 (S_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: -474.530130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.530130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.808277 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -138.172 Base-Backbone interact. energy: 0.278 local terms energy: -145.992398 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 6.278 (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: 6 Temperature: 1.000000 Total energy: -493.907063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.907063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858977 (E_RNA) where: Base-Base interactions energy: -353.116 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.057 local terms energy: -146.685363 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 5.952 (S_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: 6 Temperature: 1.050000 Total energy: -521.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.240085 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.566 local terms energy: -158.300681 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -505.204966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240093 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.712 local terms energy: -150.091186 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -41.060 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -374.187026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.187026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.180852 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -111.271 Base-Backbone interact. energy: 1.002 local terms energy: -125.725825 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -504.648889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.085150 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -146.265 Base-Backbone interact. energy: -1.006 local terms energy: -142.846458 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -452.053382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.743836 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.360 local terms energy: -147.741512 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -472.356060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.848679 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.287 local terms energy: -130.685849 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -439.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.835355 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -125.882 Base-Backbone interact. energy: -1.180 local terms energy: -104.628559 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -477.687857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.687857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301386 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.678 local terms energy: -147.103736 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -484.921654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.921654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771391 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -141.439 Base-Backbone interact. energy: -0.479 local terms energy: -150.073416 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -497.150534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.150534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.829790 (E_RNA) where: Base-Base interactions energy: -343.514 where: short stacking energy: -130.769 Base-Backbone interact. energy: -1.248 local terms energy: -158.067490 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -538.540925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.741423 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -166.241 Base-Backbone interact. energy: -1.016 local terms energy: -158.689269 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -480.607940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.594490 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -147.672 Base-Backbone interact. energy: 0.974 local terms energy: -140.408191 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 2.987 (S_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: 7 Temperature: 1.150000 Total energy: -523.877329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.877329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691173 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -142.960 Base-Backbone interact. energy: -1.121 local terms energy: -154.240733 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -40.861 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -368.639677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.639677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661729 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -110.580 Base-Backbone interact. energy: -3.004 local terms energy: -127.384774 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -489.501575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.501575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599878 (E_RNA) where: Base-Base interactions energy: -353.609 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.583 local terms energy: -137.407701 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 2.098 (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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -428.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.683170 (E_RNA) where: Base-Base interactions energy: -301.456 where: short stacking energy: -135.407 Base-Backbone interact. energy: 0.197 local terms energy: -132.423567 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -451.930596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.930596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.249393 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.377 local terms energy: -134.353555 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -520.486080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.486080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193747 (E_RNA) where: Base-Base interactions energy: -371.170 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.901 local terms energy: -155.122147 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. 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: -478.899468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.899468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103460 (E_RNA) where: Base-Base interactions energy: -323.999 where: short stacking energy: -154.884 Base-Backbone interact. energy: 1.200 local terms energy: -164.304533 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 8.204 (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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.969226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.969226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456100 (E_RNA) where: Base-Base interactions energy: -362.793 where: short stacking energy: -147.493 Base-Backbone interact. energy: 0.375 local terms energy: -139.037776 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 7.487 (S_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: 8 Temperature: 1.050000 Total energy: -530.038160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911452 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -161.992 Base-Backbone interact. energy: -1.669 local terms energy: -152.499482 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 1.873 (S_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: 8 Temperature: 1.100000 Total energy: -519.908390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.071042 (E_RNA) where: Base-Base interactions energy: -362.097 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.612 local terms energy: -159.362538 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 2.163 (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: 8 Temperature: 1.150000 Total energy: -474.844661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.844661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439796 (E_RNA) where: Base-Base interactions energy: -340.621 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.148 local terms energy: -140.670285 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -510.451610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.451610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.354335 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.663 local terms energy: -140.735201 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 1.903 (S_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: 8 Temperature: 1.250000 Total energy: -354.451847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.451847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560190 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -93.691 Base-Backbone interact. energy: 0.967 local terms energy: -115.624740 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 4.108 (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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -464.190993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.190993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077317 (E_RNA) where: Base-Base interactions energy: -330.788 where: short stacking energy: -132.765 Base-Backbone interact. energy: -1.499 local terms energy: -135.789814 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -453.014399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.077769 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -127.266 Base-Backbone interact. energy: -0.236 local terms energy: -131.634483 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -510.060635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.781573 (E_RNA) where: Base-Base interactions energy: -361.626 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.440 local terms energy: -153.716127 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -506.434173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.434173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661534 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.472 local terms energy: -146.523916 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. 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: -471.600478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.740973 (E_RNA) where: Base-Base interactions energy: -326.621 where: short stacking energy: -130.620 Base-Backbone interact. energy: 0.425 local terms energy: -152.544516 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 7.140 (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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -528.249072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.249072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.524192 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.630 local terms energy: -168.092981 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -531.581058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.581058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357450 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.543 local terms energy: -160.321420 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -514.747883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088339 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.784 local terms energy: -146.141089 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 2.340 (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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -467.463453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.463453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115041 (E_RNA) where: Base-Base interactions energy: -332.760 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.233 local terms energy: -136.121777 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -470.298594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.298594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436367 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -130.712 Base-Backbone interact. energy: 1.785 local terms energy: -131.558959 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 1.138 (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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -368.887745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.887745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.016576 (E_RNA) where: Base-Base interactions energy: -259.512 where: short stacking energy: -112.570 Base-Backbone interact. energy: 1.112 local terms energy: -115.616371 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 5.129 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -455.161855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.161855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380256 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.487 local terms energy: -130.100562 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 4.218 (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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -530.872215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.872215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.773783 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.980 local terms energy: -150.269768 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -500.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710451 (E_RNA) where: Base-Base interactions energy: -366.989 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.012 local terms energy: -139.708778 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 6.087 (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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -547.641725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435664 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.793 local terms energy: -163.897620 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. 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: -438.490883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.490883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.489418 (E_RNA) where: Base-Base interactions energy: -310.530 where: short stacking energy: -125.832 Base-Backbone interact. energy: -0.904 local terms energy: -138.055577 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 10.999 (S_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: 10 Temperature: 1.100000 Total energy: -509.671092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.930392 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -153.556 Base-Backbone interact. energy: -1.653 local terms energy: -137.818172 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -472.305456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.266731 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -137.228 Base-Backbone interact. energy: -1.120 local terms energy: -137.241233 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -499.860366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673343 (E_RNA) where: Base-Base interactions energy: -351.105 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.666 local terms energy: -150.902325 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -467.231299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.231299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375085 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.282 local terms energy: -137.852390 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -462.857043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.857043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.409533 (E_RNA) where: Base-Base interactions energy: -329.218 where: short stacking energy: -135.112 Base-Backbone interact. energy: -1.298 local terms energy: -132.893761 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -33.157 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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -412.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234044 (E_RNA) where: Base-Base interactions energy: -298.034 where: short stacking energy: -114.632 Base-Backbone interact. energy: -1.086 local terms energy: -116.113798 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 2.899 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -552.212707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.736723 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -162.891 Base-Backbone interact. energy: -1.234 local terms energy: -159.747822 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -567.399236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616018 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -165.561 Base-Backbone interact. energy: -1.168 local terms energy: -171.700134 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -516.695302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.321713 (E_RNA) where: Base-Base interactions energy: -358.083 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.537 local terms energy: -164.701469 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 6.626 (S_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: 11 Temperature: 1.050000 Total energy: -506.670117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.488140 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -159.325 Base-Backbone interact. energy: 0.429 local terms energy: -149.271785 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. 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: -433.307446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.307446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.105500 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -122.288 Base-Backbone interact. energy: -1.019 local terms energy: -129.445200 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -498.291039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.291039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.170551 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.626 local terms energy: -144.214646 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -487.762441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.762441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483370 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -136.191 Base-Backbone interact. energy: 2.064 local terms energy: -139.078796 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 2.721 (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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -493.485756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778727 (E_RNA) where: Base-Base interactions energy: -360.845 where: short stacking energy: -136.286 Base-Backbone interact. energy: -0.672 local terms energy: -134.260848 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -431.592382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.592382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.647922 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -125.756 Base-Backbone interact. energy: 0.407 local terms energy: -123.137161 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 1.056 (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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -407.666882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.666882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.035779 (E_RNA) where: Base-Base interactions energy: -298.951 where: short stacking energy: -126.471 Base-Backbone interact. energy: -1.238 local terms energy: -115.846813 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 8.369 (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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -589.117392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.982285 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -170.051 Base-Backbone interact. energy: -1.000 local terms energy: -164.975253 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -531.567902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.567902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008435 (E_RNA) where: Base-Base interactions energy: -376.139 where: short stacking energy: -169.249 Base-Backbone interact. energy: -2.235 local terms energy: -159.634636 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 6.441 (S_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: 12 Temperature: 1.000000 Total energy: -518.181237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340273 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -151.003 Base-Backbone interact. energy: -1.001 local terms energy: -147.411499 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -497.903561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.903561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726485 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -162.026 Base-Backbone interact. energy: 0.678 local terms energy: -138.795376 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -525.325535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.325535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.372463 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -157.909 Base-Backbone interact. energy: -1.091 local terms energy: -148.924608 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -425.567874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.567874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.335839 (E_RNA) where: Base-Base interactions energy: -295.266 where: short stacking energy: -125.226 Base-Backbone interact. energy: -1.593 local terms energy: -135.476998 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -477.963938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.963938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.388868 (E_RNA) where: Base-Base interactions energy: -338.273 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.616 local terms energy: -141.499710 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -473.881431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.881431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.258945 (E_RNA) where: Base-Base interactions energy: -346.244 where: short stacking energy: -145.563 Base-Backbone interact. energy: 0.532 local terms energy: -129.546847 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 1.378 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -439.146495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.146495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.327110 (E_RNA) where: Base-Base interactions energy: -320.840 where: short stacking energy: -128.910 Base-Backbone interact. energy: 0.148 local terms energy: -123.635090 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 5.181 (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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -427.506472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.506472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.543360 (E_RNA) where: Base-Base interactions energy: -308.046 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.393 local terms energy: -120.104229 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 1.037 (S_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: 13 Temperature: 0.900000 Total energy: -587.394065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838180 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.590 local terms energy: -170.666949 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 1.444 (S_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: 13 Temperature: 0.950000 Total energy: -542.814944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370088 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.086 local terms energy: -151.982964 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -524.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.289517 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -164.683 Base-Backbone interact. energy: -1.003 local terms energy: -159.079175 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -533.179438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.179438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436450 (E_RNA) where: Base-Base interactions energy: -367.657 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.753 local terms energy: -166.025599 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 1.257 (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: 13 Temperature: 1.100000 Total energy: -506.008160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.008160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.585649 (E_RNA) where: Base-Base interactions energy: -369.783 where: short stacking energy: -159.779 Base-Backbone interact. energy: 2.588 local terms energy: -144.391454 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -481.325511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.325511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222915 (E_RNA) where: Base-Base interactions energy: -343.004 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.415 local terms energy: -143.804033 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -414.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.022621 (E_RNA) where: Base-Base interactions energy: -287.054 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.817 local terms energy: -132.150776 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 5.088 (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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -482.958988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.958988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.067882 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -132.252 Base-Backbone interact. energy: -0.982 local terms energy: -135.518747 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -455.304420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.304420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.930613 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.450 local terms energy: -125.074054 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -459.631313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.631313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.153604 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.108 local terms energy: -139.463329 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -25.806 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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -558.323084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.323084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201257 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.561 local terms energy: -157.390275 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.878 (S_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: 14 Temperature: 0.950000 Total energy: -578.447364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785656 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.525 local terms energy: -158.827056 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -554.932677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.932677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567286 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.799 local terms energy: -151.388846 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -537.945579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345154 (E_RNA) where: Base-Base interactions energy: -392.735 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.680 local terms energy: -146.930227 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 2.400 (S_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: 14 Temperature: 1.100000 Total energy: -484.902487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.616774 (E_RNA) where: Base-Base interactions energy: -332.265 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.437 local terms energy: -154.915113 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 2.714 (S_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: 14 Temperature: 1.150000 Total energy: -476.497028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.497028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.616213 (E_RNA) where: Base-Base interactions energy: -341.854 where: short stacking energy: -157.610 Base-Backbone interact. energy: 0.555 local terms energy: -142.317255 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 7.119 (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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -499.742150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993292 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -147.264 Base-Backbone interact. energy: 0.470 local terms energy: -150.842209 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.859605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.678673 (E_RNA) where: Base-Base interactions energy: -294.658 where: short stacking energy: -118.576 Base-Backbone interact. energy: 1.297 local terms energy: -139.317373 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -455.629604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.629604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748483 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.038 local terms energy: -133.540828 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -441.420782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.420782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.433149 (E_RNA) where: Base-Base interactions energy: -314.151 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.280 local terms energy: -130.001654 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -541.215554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415035 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.370 local terms energy: -152.703504 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -568.849705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017034 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -182.113 Base-Backbone interact. energy: -0.199 local terms energy: -179.598716 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -48.679 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: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -584.810837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241645 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.819 local terms energy: -160.703360 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -41.753 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -549.861853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.364060 (E_RNA) where: Base-Base interactions energy: -390.154 where: short stacking energy: -159.527 Base-Backbone interact. energy: -1.353 local terms energy: -161.857110 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 3.502 (S_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: 15 Temperature: 1.100000 Total energy: -479.343522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.343522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983796 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.138 local terms energy: -133.190830 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -499.466941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.466941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.920639 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.537 local terms energy: -146.372597 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 1.454 (S_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: 15 Temperature: 1.200000 Total energy: -456.635464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.635464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.549629 (E_RNA) where: Base-Base interactions energy: -318.958 where: short stacking energy: -143.825 Base-Backbone interact. energy: -1.867 local terms energy: -138.725077 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -475.815939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.815939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.053918 (E_RNA) where: Base-Base interactions energy: -332.329 where: short stacking energy: -131.281 Base-Backbone interact. energy: -0.947 local terms energy: -143.777678 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -422.468004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.468004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.971338 (E_RNA) where: Base-Base interactions energy: -290.579 where: short stacking energy: -113.906 Base-Backbone interact. energy: -1.319 local terms energy: -133.073371 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 2.503 (S_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: 15 Temperature: 1.350000 Total energy: -428.161867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.161867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192948 (E_RNA) where: Base-Base interactions energy: -305.888 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.194 local terms energy: -123.110594 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -581.280722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173529 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.725 local terms energy: -165.994871 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 1.893 (S_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: 16 Temperature: 0.950000 Total energy: -539.544529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686014 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.122 local terms energy: -156.254943 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -564.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682920 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.836 local terms energy: -167.985223 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 3.532 (S_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: 16 Temperature: 1.050000 Total energy: -550.890033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302367 (E_RNA) where: Base-Base interactions energy: -394.990 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.424 local terms energy: -156.887981 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 1.412 (S_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: 16 Temperature: 1.100000 Total energy: -521.505177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.505177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.132677 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -158.404 Base-Backbone interact. energy: -1.674 local terms energy: -151.267765 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -485.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.641511 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.138 local terms energy: -134.816018 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 2.552 (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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -486.122385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756713 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.055 local terms energy: -142.901194 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 4.634 (S_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: 16 Temperature: 1.250000 Total energy: -407.385706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.385706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.932941 (E_RNA) where: Base-Base interactions energy: -286.662 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.799 local terms energy: -124.472133 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 4.547 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -444.654237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.256543 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.362 local terms energy: -132.283262 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 1.602 (S_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: 16 Temperature: 1.350000 Total energy: -443.387717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.387717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582628 (E_RNA) where: Base-Base interactions energy: -309.535 where: short stacking energy: -127.681 Base-Backbone interact. energy: -1.005 local terms energy: -136.042263 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -584.876275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425552 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -181.746 Base-Backbone interact. energy: -1.231 local terms energy: -168.124818 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -572.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626982 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -161.226 Base-Backbone interact. energy: 0.045 local terms energy: -163.659182 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -508.604242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.604242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897093 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.430 local terms energy: -140.636804 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.293 (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: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.637145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.637145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.675945 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.306 local terms energy: -158.162487 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -512.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.999650 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.268 local terms energy: -157.053473 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 3.233 (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: 17 Temperature: 1.150000 Total energy: -505.237767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.237767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.031828 (E_RNA) where: Base-Base interactions energy: -350.203 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.779 local terms energy: -157.050140 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 2.794 (S_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: 17 Temperature: 1.200000 Total energy: -485.050971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.050971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555485 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -153.985 Base-Backbone interact. energy: -1.232 local terms energy: -129.800701 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 2.505 (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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -453.033606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.642382 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.820 local terms energy: -128.040548 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -381.436887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.436887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296824 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -112.476 Base-Backbone interact. energy: 0.593 local terms energy: -121.447176 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 13.860 (S_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: 17 Temperature: 1.350000 Total energy: -438.885733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.885733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826797 (E_RNA) where: Base-Base interactions energy: -307.616 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.451 local terms energy: -133.759867 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -581.756490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780493 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.903 local terms energy: -167.070855 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -565.261202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846597 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.701 local terms energy: -168.232802 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -552.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148127 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.942 local terms energy: -163.378531 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -508.923996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.156656 (E_RNA) where: Base-Base interactions energy: -364.078 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.262 local terms energy: -146.816930 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 2.233 (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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -516.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178654 (E_RNA) where: Base-Base interactions energy: -354.988 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.025 local terms energy: -165.165373 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 3.281 (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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -502.504678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.329928 (E_RNA) where: Base-Base interactions energy: -348.819 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.425 local terms energy: -156.085702 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 2.825 (S_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: 18 Temperature: 1.200000 Total energy: -493.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.635751 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -144.643 Base-Backbone interact. energy: 2.225 local terms energy: -155.517431 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -472.387260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.387260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.195491 (E_RNA) where: Base-Base interactions energy: -335.073 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.927 local terms energy: -138.194929 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 1.808 (S_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: 18 Temperature: 1.300000 Total energy: -391.917663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.917663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.768977 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -132.356 Base-Backbone interact. energy: 2.851 local terms energy: -98.587084 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 9.851 (S_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: 18 Temperature: 1.350000 Total energy: -419.514215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.941364 (E_RNA) where: Base-Base interactions energy: -299.692 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.524 local terms energy: -121.725517 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 2.427 (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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -580.853569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816937 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.610 local terms energy: -157.778984 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -567.460948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386604 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -175.902 Base-Backbone interact. energy: -1.762 local terms energy: -172.438860 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -561.655137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.655137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.405369 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.716 local terms energy: -159.489913 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 2.750 (S_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: 19 Temperature: 1.050000 Total energy: -526.729219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983050 (E_RNA) where: Base-Base interactions energy: -374.146 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.109 local terms energy: -152.727451 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -513.800090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.800090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789591 (E_RNA) where: Base-Base interactions energy: -363.200 where: short stacking energy: -143.197 Base-Backbone interact. energy: -1.431 local terms energy: -151.158158 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 1.990 (S_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: 19 Temperature: 1.150000 Total energy: -509.598241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.598241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307416 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.973 local terms energy: -152.398024 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 1.709 (S_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: 19 Temperature: 1.200000 Total energy: -496.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101858 (E_RNA) where: Base-Base interactions energy: -356.188 where: short stacking energy: -140.688 Base-Backbone interact. energy: -0.041 local terms energy: -140.873379 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -472.031806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.031806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.913391 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.820 local terms energy: -143.248486 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -33.460 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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -373.177231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.177231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814635 (E_RNA) where: Base-Base interactions energy: -269.469 where: short stacking energy: -124.012 Base-Backbone interact. energy: -0.364 local terms energy: -114.981461 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -412.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.206743 (E_RNA) where: Base-Base interactions energy: -291.167 where: short stacking energy: -117.050 Base-Backbone interact. energy: -1.096 local terms energy: -124.943579 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -601.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820752 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.940 local terms energy: -169.658085 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -38.397 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: 20 Temperature: 0.950000 Total energy: -577.545982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047569 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.490 local terms energy: -172.546901 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 1.502 (S_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: 20 Temperature: 1.000000 Total energy: -553.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658675 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -159.476 Base-Backbone interact. energy: -1.039 local terms energy: -157.548391 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.997 (S_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: 20 Temperature: 1.050000 Total energy: -553.115706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.115706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.837730 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.497 local terms energy: -152.831804 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 1.722 (S_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: 20 Temperature: 1.100000 Total energy: -524.401158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.008606 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.800 local terms energy: -155.265310 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -508.620304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.843587 (E_RNA) where: Base-Base interactions energy: -358.036 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.027 local terms energy: -152.780204 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -512.055668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.885672 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -152.454 Base-Backbone interact. energy: -1.108 local terms energy: -144.783286 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -470.467444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.467444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.316561 (E_RNA) where: Base-Base interactions energy: -327.656 where: short stacking energy: -139.669 Base-Backbone interact. energy: -1.060 local terms energy: -143.600551 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 1.849 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -439.042595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.042595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.068642 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -133.559 Base-Backbone interact. energy: -1.348 local terms energy: -138.761033 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 5.026 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -353.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.272970 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -97.976 Base-Backbone interact. energy: 2.695 local terms energy: -109.098946 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -583.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913419 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.941 local terms energy: -162.677357 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -44.963 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -566.144801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.584835 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -172.774 Base-Backbone interact. energy: -1.850 local terms energy: -175.557847 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 1.440 (S_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: 21 Temperature: 1.000000 Total energy: -562.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138042 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -169.947 Base-Backbone interact. energy: -1.050 local terms energy: -168.764188 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -47.182 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -545.004776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.621725 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.327 local terms energy: -168.284422 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 3.617 (S_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: 21 Temperature: 1.100000 Total energy: -520.212102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.334302 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -148.130 Base-Backbone interact. energy: -1.055 local terms energy: -150.049573 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.529 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: 21 Temperature: 1.150000 Total energy: -518.661595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.190266 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.828 local terms energy: -136.654813 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.529 (S_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: 21 Temperature: 1.200000 Total energy: -502.244105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.244105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.418530 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.792 local terms energy: -148.168715 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -455.825818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.825818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.831811 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.433 local terms energy: -136.113270 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. 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: -449.272240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.272240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.578607 (E_RNA) where: Base-Base interactions energy: -304.062 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.143 local terms energy: -147.373438 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 2.306 (S_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: -323.692208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.692208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.501018 (E_RNA) where: Base-Base interactions energy: -220.961 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.411 local terms energy: -123.129601 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 20.809 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -582.662460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168926 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -175.174 Base-Backbone interact. energy: -1.006 local terms energy: -174.945984 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -558.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107168 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.731 local terms energy: -157.091144 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.595 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: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -556.856445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219093 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -183.141 Base-Backbone interact. energy: -0.149 local terms energy: -160.222636 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.377091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.377091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438614 (E_RNA) where: Base-Base interactions energy: -370.602 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.616 local terms energy: -155.220851 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 2.062 (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: 22 Temperature: 1.100000 Total energy: -511.472955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.472955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.910599 (E_RNA) where: Base-Base interactions energy: -354.757 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.497 local terms energy: -156.657472 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -37.988 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -524.016186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.748492 (E_RNA) where: Base-Base interactions energy: -352.162 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.406 local terms energy: -173.180808 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 1.732 (S_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: 22 Temperature: 1.200000 Total energy: -503.011384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.011384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470093 (E_RNA) where: Base-Base interactions energy: -362.538 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.018 local terms energy: -141.914405 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.459 (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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -432.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.400006 (E_RNA) where: Base-Base interactions energy: -316.330 where: short stacking energy: -129.748 Base-Backbone interact. energy: 5.740 local terms energy: -123.810085 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -454.279085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.058068 (E_RNA) where: Base-Base interactions energy: -328.196 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.450 local terms energy: -126.411794 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -331.804193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.804193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.829154 (E_RNA) where: Base-Base interactions energy: -234.334 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.180 local terms energy: -101.315854 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.584191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163436 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -155.458 Base-Backbone interact. energy: -1.069 local terms energy: -161.583944 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 1.579 (S_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: 23 Temperature: 0.950000 Total energy: -580.339389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951785 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -176.002 Base-Backbone interact. energy: -1.439 local terms energy: -163.615397 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 1.612 (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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -573.417900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.212326 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.450 local terms energy: -170.614972 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.147 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: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -534.509523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.509523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328765 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -164.402 Base-Backbone interact. energy: -2.019 local terms energy: -149.422123 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -525.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894753 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -149.031 Base-Backbone interact. energy: -1.765 local terms energy: -157.222207 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 1.402 (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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -510.512778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952957 (E_RNA) where: Base-Base interactions energy: -361.034 where: short stacking energy: -150.300 Base-Backbone interact. energy: -1.662 local terms energy: -148.257590 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -38.692 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -509.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.926331 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.468 local terms energy: -135.666544 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.863 (S_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: -479.928888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.928888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.665031 (E_RNA) where: Base-Base interactions energy: -336.533 where: short stacking energy: -136.305 Base-Backbone interact. energy: -1.017 local terms energy: -145.114451 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 2.736 (S_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: 23 Temperature: 1.300000 Total energy: -439.689429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.689429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.558924 (E_RNA) where: Base-Base interactions energy: -313.052 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.237 local terms energy: -130.269590 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 3.869 (S_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: -403.385859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.385859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.901577 (E_RNA) where: Base-Base interactions energy: -282.672 where: short stacking energy: -125.901 Base-Backbone interact. energy: -1.191 local terms energy: -125.038407 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 5.516 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -581.149379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581633 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -160.469 Base-Backbone interact. energy: -1.110 local terms energy: -169.591205 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -568.270496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774187 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -161.743 Base-Backbone interact. energy: -1.854 local terms energy: -155.846779 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -570.397885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.397885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729643 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.086 local terms energy: -157.985781 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -45.926 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: 24 Temperature: 1.050000 Total energy: -540.216905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.945007 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.064 local terms energy: -164.065060 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -516.031398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.329880 (E_RNA) where: Base-Base interactions energy: -374.127 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.492 local terms energy: -142.710682 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.298 (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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -529.955051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.209996 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.032 local terms energy: -149.148930 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -476.057557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.409272 (E_RNA) where: Base-Base interactions energy: -337.561 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.163 local terms energy: -139.685178 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 1.352 (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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -487.864700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.864700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254955 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -137.221 Base-Backbone interact. energy: 1.122 local terms energy: -149.994923 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -42.771 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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -422.913742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.913742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.864246 (E_RNA) where: Base-Base interactions energy: -302.145 where: short stacking energy: -123.781 Base-Backbone interact. energy: 0.628 local terms energy: -127.347240 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 5.951 (S_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: 24 Temperature: 1.350000 Total energy: -423.968170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.968170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.548071 (E_RNA) where: Base-Base interactions energy: -294.757 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.219 local terms energy: -131.571834 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 2.580 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -588.665199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877480 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.619 local terms energy: -168.348501 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -591.397122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213887 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.725 local terms energy: -177.837514 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -552.582063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.582063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733140 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -148.266 Base-Backbone interact. energy: 1.461 local terms energy: -149.612577 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -33.076 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -544.110951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348640 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -170.632 Base-Backbone interact. energy: -1.594 local terms energy: -154.283296 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.435829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.876866 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.254 local terms energy: -161.740181 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. 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: -488.627574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.874505 (E_RNA) where: Base-Base interactions energy: -352.953 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.252 local terms energy: -135.669688 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -498.018316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.018316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.952906 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.131 local terms energy: -150.115016 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -40.862 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -475.057278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.057278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865494 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.485 local terms energy: -130.701461 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -35.156 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -419.964998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.964998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819939 (E_RNA) where: Base-Base interactions energy: -301.920 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.057 local terms energy: -123.843188 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 5.855 (S_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: 25 Temperature: 1.350000 Total energy: -413.524116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.524116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.233285 (E_RNA) where: Base-Base interactions energy: -295.468 where: short stacking energy: -118.824 Base-Backbone interact. energy: 0.407 local terms energy: -122.172333 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 3.709 (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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -572.049196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461214 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.042 local terms energy: -166.711702 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -42.946 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -585.136112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914918 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -176.386 Base-Backbone interact. energy: -1.164 local terms energy: -174.061422 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -560.310080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004808 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -156.545 Base-Backbone interact. energy: 1.243 local terms energy: -150.282884 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -547.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.711158 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.773 local terms energy: -161.784213 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -530.938477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.789386 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.345 local terms energy: -161.912265 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -506.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.526304 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -151.217 Base-Backbone interact. energy: 0.259 local terms energy: -143.544035 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.189 (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: 26 Temperature: 1.200000 Total energy: -498.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789513 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -139.290 Base-Backbone interact. energy: -1.144 local terms energy: -137.642331 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -502.523169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394793 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.856 local terms energy: -149.405691 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -417.120344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.120344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.603636 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -124.013 Base-Backbone interact. energy: 4.219 local terms energy: -119.972298 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -414.700695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.700695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.312717 (E_RNA) where: Base-Base interactions energy: -327.425 where: short stacking energy: -118.888 Base-Backbone interact. energy: 0.417 local terms energy: -97.304871 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -579.676305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734344 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.473 local terms energy: -163.144644 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -573.146697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.961416 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.856 local terms energy: -158.445981 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -568.441430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610975 (E_RNA) where: Base-Base interactions energy: -402.175 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.758 local terms energy: -166.678348 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -518.789773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.789773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.455478 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.612 local terms energy: -147.218533 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -546.592786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722735 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -156.552 Base-Backbone interact. energy: -1.415 local terms energy: -146.679833 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -497.275484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204634 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.960 local terms energy: -131.204575 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -511.513553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.513553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.608553 (E_RNA) where: Base-Base interactions energy: -366.577 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.850 local terms energy: -144.182130 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.445 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -444.094583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.094583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.485744 (E_RNA) where: Base-Base interactions energy: -313.500 where: short stacking energy: -134.955 Base-Backbone interact. energy: -2.069 local terms energy: -128.917658 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -449.619198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.619198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.465139 (E_RNA) where: Base-Base interactions energy: -325.710 where: short stacking energy: -124.743 Base-Backbone interact. energy: -0.722 local terms energy: -125.033347 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -431.070793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.819876 (E_RNA) where: Base-Base interactions energy: -308.558 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.154 local terms energy: -130.108463 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -584.708881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166804 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.816 local terms energy: -157.159733 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.458 (S_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: 28 Temperature: 0.950000 Total energy: -588.332803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019648 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.650 local terms energy: -173.367999 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -574.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445462 (E_RNA) where: Base-Base interactions energy: -406.797 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.911 local terms energy: -167.737218 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -533.262319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.262319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732732 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -147.189 Base-Backbone interact. energy: -1.736 local terms energy: -155.678215 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 1.470 (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: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -537.196727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.940550 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.187 local terms energy: -153.824925 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -508.203047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836348 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.522 local terms energy: -134.453329 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 1.633 (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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -484.630699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.630699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.505722 (E_RNA) where: Base-Base interactions energy: -341.436 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.281 local terms energy: -143.788751 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -429.184650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.184650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.420799 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -119.553 Base-Backbone interact. energy: -1.039 local terms energy: -117.590396 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 2.236 (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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -483.935697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.818899 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -147.077 Base-Backbone interact. energy: -1.864 local terms energy: -146.710861 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 2.883 (S_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: 28 Temperature: 1.350000 Total energy: -410.301839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.301839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.447043 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.032 local terms energy: -104.399559 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -582.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525415 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -174.876 Base-Backbone interact. energy: -1.927 local terms energy: -164.167410 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -592.573954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501835 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.605 local terms energy: -177.720588 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -569.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.877465 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.943 local terms energy: -171.932342 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -545.680697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.203147 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -147.374 Base-Backbone interact. energy: 1.540 local terms energy: -169.426915 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -535.032889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120818 (E_RNA) where: Base-Base interactions energy: -375.961 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.246 local terms energy: -160.913832 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -516.103250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568519 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.447 local terms energy: -156.955117 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 6.465 (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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -498.896816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.896816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.767871 (E_RNA) where: Base-Base interactions energy: -349.759 where: short stacking energy: -148.956 Base-Backbone interact. energy: -1.061 local terms energy: -148.947494 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -481.478119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.478119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.149341 (E_RNA) where: Base-Base interactions energy: -343.239 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.819 local terms energy: -139.091624 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -431.493985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.493985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.449537 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -128.878 Base-Backbone interact. energy: -2.109 local terms energy: -127.581963 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -414.827586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.827586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.385973 (E_RNA) where: Base-Base interactions energy: -300.842 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.584 local terms energy: -121.960392 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 8.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.702750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.657184 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -180.509 Base-Backbone interact. energy: -0.122 local terms energy: -168.968566 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -568.265590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.265590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500964 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -173.484 Base-Backbone interact. energy: -1.099 local terms energy: -158.126259 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -557.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087029 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.380 local terms energy: -168.127887 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -547.225771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.225771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400428 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.752 local terms energy: -155.755881 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -547.478467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.478467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964852 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.050 local terms energy: -156.740756 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 2.486 (S_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: -503.877211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.782823 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.822 local terms energy: -142.175942 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -40.831 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -490.487943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.487943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245044 (E_RNA) where: Base-Base interactions energy: -352.904 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.616 local terms energy: -138.724870 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -480.222576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504090 (E_RNA) where: Base-Base interactions energy: -351.890 where: short stacking energy: -151.542 Base-Backbone interact. energy: 0.155 local terms energy: -128.769046 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -449.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772874 (E_RNA) where: Base-Base interactions energy: -323.147 where: short stacking energy: -120.158 Base-Backbone interact. energy: 7.599 local terms energy: -135.225032 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -438.669037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.669037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.185679 (E_RNA) where: Base-Base interactions energy: -326.227 where: short stacking energy: -121.305 Base-Backbone interact. energy: -1.296 local terms energy: -115.662700 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -599.893463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.117894 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -170.897 Base-Backbone interact. energy: -1.059 local terms energy: -169.987891 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 1.224 (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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -588.864326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041651 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -186.929 Base-Backbone interact. energy: -0.744 local terms energy: -178.212962 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 1.177 (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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -544.767699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606317 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.321 local terms energy: -150.424768 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -558.911644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360650 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.506 local terms energy: -159.164682 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -544.555733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.145883 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.401 local terms energy: -151.302323 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -503.350427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.350427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487093 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -140.647 Base-Backbone interact. energy: -1.502 local terms energy: -145.521540 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 1.137 (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: 31 Temperature: 1.200000 Total energy: -511.621232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.702059 (E_RNA) where: Base-Base interactions energy: -372.372 where: short stacking energy: -144.005 Base-Backbone interact. energy: 0.921 local terms energy: -142.251243 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 2.081 (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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -499.800941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472848 (E_RNA) where: Base-Base interactions energy: -366.190 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.236 local terms energy: -136.046803 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 2.672 (S_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: 31 Temperature: 1.300000 Total energy: -452.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.222058 (E_RNA) where: Base-Base interactions energy: -326.484 where: short stacking energy: -125.390 Base-Backbone interact. energy: -0.657 local terms energy: -125.081108 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -29.323 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: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -447.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.620896 (E_RNA) where: Base-Base interactions energy: -319.886 where: short stacking energy: -131.579 Base-Backbone interact. energy: 2.063 local terms energy: -132.797187 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -597.220104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192468 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.155 local terms energy: -168.730284 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -577.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458897 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -185.447 Base-Backbone interact. energy: -2.816 local terms energy: -176.944543 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 2.911 (S_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: -557.931772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620237 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -178.159 Base-Backbone interact. energy: -0.354 local terms energy: -161.228125 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 1.688 (S_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: 32 Temperature: 1.050000 Total energy: -551.944428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513919 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.170 local terms energy: -168.749549 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -541.454456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926394 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.711 local terms energy: -160.712835 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -502.612774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.612774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.689291 (E_RNA) where: Base-Base interactions energy: -341.903 where: short stacking energy: -142.524 Base-Backbone interact. energy: -3.539 local terms energy: -159.246589 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -499.564490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.564490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.840393 (E_RNA) where: Base-Base interactions energy: -353.877 where: short stacking energy: -158.520 Base-Backbone interact. energy: 2.101 local terms energy: -150.064756 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 2.276 (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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -486.508438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.508438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499381 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.021 local terms energy: -126.498852 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.579 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -471.066616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.066616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.454807 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -141.075 Base-Backbone interact. energy: 0.501 local terms energy: -146.852872 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -462.361796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.112473 (E_RNA) where: Base-Base interactions energy: -334.857 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.794 local terms energy: -128.461724 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -585.700430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951023 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -178.223 Base-Backbone interact. energy: -1.851 local terms energy: -175.538292 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 2.251 (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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -585.102956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278415 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -177.614 Base-Backbone interact. energy: 0.710 local terms energy: -154.180080 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 2.175 (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: 33 Temperature: 1.000000 Total energy: -565.053248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.643960 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -160.790 Base-Backbone interact. energy: -2.472 local terms energy: -168.929790 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -559.185260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.934579 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -168.441 Base-Backbone interact. energy: -1.003 local terms energy: -159.496819 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.718101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.897285 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.445 local terms energy: -143.119258 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.179 (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: 33 Temperature: 1.150000 Total energy: -503.467344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.467344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.948524 (E_RNA) where: Base-Base interactions energy: -365.414 where: short stacking energy: -141.850 Base-Backbone interact. energy: -1.421 local terms energy: -138.113119 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 1.481 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -498.546378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.546378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551678 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -148.183 Base-Backbone interact. energy: -1.014 local terms energy: -139.168651 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -504.304932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.304932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.914560 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.378 local terms energy: -149.076710 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -429.645146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.645146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.480430 (E_RNA) where: Base-Base interactions energy: -319.251 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.126 local terms energy: -112.103960 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 1.835 (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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -453.819188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.819188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.474818 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.408 local terms energy: -118.860225 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 1.656 (S_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: 34 Temperature: 0.900000 Total energy: -594.334251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379577 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.933 local terms energy: -166.350986 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 2.045 (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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -585.454760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375577 (E_RNA) where: Base-Base interactions energy: -410.167 where: short stacking energy: -160.239 Base-Backbone interact. energy: 0.454 local terms energy: -178.662047 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 2.921 (S_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: 34 Temperature: 1.000000 Total energy: -560.322952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977082 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -177.869 Base-Backbone interact. energy: -0.898 local terms energy: -168.146589 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. 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: -553.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537280 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.551 local terms energy: -159.520726 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -531.135483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.135483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.833668 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.842 local terms energy: -156.101764 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 1.698 (S_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: 34 Temperature: 1.150000 Total energy: -525.813050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046662 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -150.518 Base-Backbone interact. energy: -1.323 local terms energy: -158.787026 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -499.099672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.592016 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -145.955 Base-Backbone interact. energy: -1.322 local terms energy: -138.974075 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -39.367 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -485.750485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.750485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.681968 (E_RNA) where: Base-Base interactions energy: -343.568 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.855 local terms energy: -142.258993 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -472.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.149311 (E_RNA) where: Base-Base interactions energy: -348.717 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.838 local terms energy: -125.594541 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 3.085 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -431.588087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.211707 (E_RNA) where: Base-Base interactions energy: -315.408 where: short stacking energy: -130.349 Base-Backbone interact. energy: 1.671 local terms energy: -119.475462 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -593.239416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891389 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -192.347 Base-Backbone interact. energy: -0.992 local terms energy: -173.326061 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 1.652 (S_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: 35 Temperature: 0.950000 Total energy: -577.399096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763429 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.064 local terms energy: -165.516978 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 2.364 (S_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: 35 Temperature: 1.000000 Total energy: -538.642231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.140054 (E_RNA) where: Base-Base interactions energy: -380.907 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.103 local terms energy: -159.129368 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -559.112855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.112855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310145 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -179.050 Base-Backbone interact. energy: -1.073 local terms energy: -165.512800 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 2.197 (S_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: 35 Temperature: 1.100000 Total energy: -520.472491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.472491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.720957 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -155.798 Base-Backbone interact. energy: -1.053 local terms energy: -140.905604 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -513.091888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.091888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.337580 (E_RNA) where: Base-Base interactions energy: -356.587 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.108 local terms energy: -156.643148 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -506.529046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.529046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211422 (E_RNA) where: Base-Base interactions energy: -358.551 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.314 local terms energy: -149.346583 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -486.808156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794276 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -152.179 Base-Backbone interact. energy: 0.496 local terms energy: -138.676685 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -475.443951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.443951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.912527 (E_RNA) where: Base-Base interactions energy: -329.505 where: short stacking energy: -141.439 Base-Backbone interact. energy: 1.209 local terms energy: -149.616949 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -409.190258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.190258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548729 (E_RNA) where: Base-Base interactions energy: -304.429 where: short stacking energy: -114.485 Base-Backbone interact. energy: 2.874 local terms energy: -108.994129 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 1.358 (S_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: 36 Temperature: 0.900000 Total energy: -589.438473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.292210 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -173.764 Base-Backbone interact. energy: 0.817 local terms energy: -165.590803 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. 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: -576.761088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.210818 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.797 local terms energy: -169.959271 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -550.047058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.226681 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -180.449 Base-Backbone interact. energy: -0.009 local terms energy: -159.628042 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 2.180 (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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -557.489443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523463 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -179.700 Base-Backbone interact. energy: -0.048 local terms energy: -165.631350 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 3.034 (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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -534.299579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270518 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.890 local terms energy: -162.526011 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -510.821362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.924399 (E_RNA) where: Base-Base interactions energy: -368.706 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.679 local terms energy: -143.539105 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 2.103 (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: 36 Temperature: 1.200000 Total energy: -510.509679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.509679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672053 (E_RNA) where: Base-Base interactions energy: -371.961 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.064 local terms energy: -138.646760 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -49.686 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -476.678101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.678101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841356 (E_RNA) where: Base-Base interactions energy: -330.769 where: short stacking energy: -148.172 Base-Backbone interact. energy: 0.340 local terms energy: -147.412054 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -445.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.308885 (E_RNA) where: Base-Base interactions energy: -317.272 where: short stacking energy: -117.789 Base-Backbone interact. energy: 0.864 local terms energy: -132.901175 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -476.899639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.310140 (E_RNA) where: Base-Base interactions energy: -340.227 where: short stacking energy: -138.092 Base-Backbone interact. energy: 1.939 local terms energy: -140.022725 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -591.236353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644030 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -172.104 Base-Backbone interact. energy: 1.523 local terms energy: -171.994613 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. 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: -579.738513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.738513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960667 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -176.518 Base-Backbone interact. energy: -0.153 local terms energy: -162.956487 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 2.222 (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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -567.366552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.366552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952284 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -177.027 Base-Backbone interact. energy: -2.559 local terms energy: -178.267661 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 2.586 (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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -552.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.127655 (E_RNA) where: Base-Base interactions energy: -391.925 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.471 local terms energy: -161.731561 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 2.022 (S_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: -548.000979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.000979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752731 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -156.323 Base-Backbone interact. energy: -1.781 local terms energy: -168.176999 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -506.274277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.274277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.784557 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.005 local terms energy: -140.027547 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. 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: -509.833932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.833932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.102916 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -149.738 Base-Backbone interact. energy: -1.050 local terms energy: -147.165802 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 2.269 (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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -474.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.366265 (E_RNA) where: Base-Base interactions energy: -346.220 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.180 local terms energy: -128.965889 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -33.277 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -439.232073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.534949 (E_RNA) where: Base-Base interactions energy: -325.482 where: short stacking energy: -135.211 Base-Backbone interact. energy: 1.810 local terms energy: -116.862729 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -472.762176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.762176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.949781 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -141.242 Base-Backbone interact. energy: 1.503 local terms energy: -136.093654 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -596.876382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690004 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.296 local terms energy: -173.198086 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -48.018 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -577.219646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665298 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.147 local terms energy: -161.129233 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 2.446 (S_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: 38 Temperature: 1.000000 Total energy: -584.903160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855426 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -179.012 Base-Backbone interact. energy: -1.480 local terms energy: -177.698161 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -53.650 Dist. restrs. and SS energy: 2.952 (S_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: 38 Temperature: 1.050000 Total energy: -548.707624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213609 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -148.764 Base-Backbone interact. energy: 1.002 local terms energy: -156.862691 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -539.178581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.985179 (E_RNA) where: Base-Base interactions energy: -368.703 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.010 local terms energy: -173.272138 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -487.419581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.419581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512609 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -141.329 Base-Backbone interact. energy: -1.566 local terms energy: -132.677657 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -522.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465029 (E_RNA) where: Base-Base interactions energy: -359.906 where: short stacking energy: -155.636 Base-Backbone interact. energy: -1.245 local terms energy: -161.313966 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -501.827260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.827260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353188 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.047 local terms energy: -133.183603 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -439.415176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.923851 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -128.580 Base-Backbone interact. energy: -1.238 local terms energy: -123.782442 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 1.509 (S_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: 38 Temperature: 1.350000 Total energy: -423.646038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.646038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996050 (E_RNA) where: Base-Base interactions energy: -293.205 where: short stacking energy: -113.066 Base-Backbone interact. energy: -1.072 local terms energy: -131.719348 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 2.350 (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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -584.061244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160059 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.051 local terms energy: -166.592236 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -581.236625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875193 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -174.322 Base-Backbone interact. energy: -1.173 local terms energy: -152.563751 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 2.639 (S_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: 39 Temperature: 1.000000 Total energy: -565.381876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070552 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.368 local terms energy: -164.979765 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -530.024863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293548 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.004 local terms energy: -158.834130 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 2.269 (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: 39 Temperature: 1.100000 Total energy: -544.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953796 (E_RNA) where: Base-Base interactions energy: -389.010 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.305 local terms energy: -157.638999 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -530.656535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.254835 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -163.734 Base-Backbone interact. energy: -1.200 local terms energy: -151.093426 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -495.676519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.676519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.148118 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -141.278 Base-Backbone interact. energy: -1.595 local terms energy: -153.854265 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -484.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.651685 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -144.510 Base-Backbone interact. energy: 0.111 local terms energy: -139.101358 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -456.631644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.631644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.649977 (E_RNA) where: Base-Base interactions energy: -343.047 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.549 local terms energy: -115.054614 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 2.018 (S_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: 39 Temperature: 1.350000 Total energy: -411.762045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.762045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.460663 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.212 local terms energy: -126.190427 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 1.699 (S_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: 40 Temperature: 0.900000 Total energy: -587.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.957494 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.717 local terms energy: -162.194508 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -579.657614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333733 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.494 local terms energy: -176.076070 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.965235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.965235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527720 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -149.271 Base-Backbone interact. energy: -1.432 local terms energy: -166.165971 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.562 (S_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: 40 Temperature: 1.050000 Total energy: -552.221034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.221034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825760 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -171.832 Base-Backbone interact. energy: 2.327 local terms energy: -152.260667 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -537.698853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.698853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754520 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.415 local terms energy: -169.503600 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -521.183428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.183428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.474245 (E_RNA) where: Base-Base interactions energy: -364.918 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.902 local terms energy: -155.653823 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.701 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -500.095453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.095453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398008 (E_RNA) where: Base-Base interactions energy: -358.282 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.252 local terms energy: -144.864117 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 3.303 (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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -501.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.744611 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -152.263 Base-Backbone interact. energy: -1.499 local terms energy: -143.212772 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -489.010146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491764 (E_RNA) where: Base-Base interactions energy: -345.771 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.862 local terms energy: -142.859281 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -36.331 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -436.343445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.391489 (E_RNA) where: Base-Base interactions energy: -311.990 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.485 local terms energy: -124.917222 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -593.200185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614109 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -174.027 Base-Backbone interact. energy: 1.101 local terms energy: -175.860667 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. 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: -587.413311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770677 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -166.652 Base-Backbone interact. energy: -1.617 local terms energy: -172.111252 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -564.255878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112241 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -161.017 Base-Backbone interact. energy: 0.232 local terms energy: -167.239020 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 2.856 (S_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: 41 Temperature: 1.050000 Total energy: -551.815217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143132 (E_RNA) where: Base-Base interactions energy: -386.128 where: short stacking energy: -155.060 Base-Backbone interact. energy: -2.040 local terms energy: -164.974333 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -509.632229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.632229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.717250 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.430 local terms energy: -160.101370 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 4.085 (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: 41 Temperature: 1.150000 Total energy: -514.156692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.156692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.380206 (E_RNA) where: Base-Base interactions energy: -363.176 where: short stacking energy: -144.050 Base-Backbone interact. energy: 0.595 local terms energy: -155.799027 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -482.047900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.047900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.574943 (E_RNA) where: Base-Base interactions energy: -360.018 where: short stacking energy: -135.973 Base-Backbone interact. energy: 1.382 local terms energy: -124.938286 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -486.237152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.237152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693192 (E_RNA) where: Base-Base interactions energy: -339.507 where: short stacking energy: -141.583 Base-Backbone interact. energy: -1.558 local terms energy: -147.628412 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.456 (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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -476.488035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.488035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.739890 (E_RNA) where: Base-Base interactions energy: -341.179 where: short stacking energy: -138.945 Base-Backbone interact. energy: -0.542 local terms energy: -136.019107 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 1.252 (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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -451.413335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.413335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.126056 (E_RNA) where: Base-Base interactions energy: -301.621 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.647 local terms energy: -149.857968 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -34.419 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -587.522824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010461 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -173.854 Base-Backbone interact. energy: -1.568 local terms energy: -172.081547 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -47.335 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -593.992418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941107 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.618 local terms energy: -173.331893 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -572.587740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495245 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.330 local terms energy: -162.039941 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.286 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -560.273078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313627 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.807 local terms energy: -178.819574 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 3.041 (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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -539.152440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.152440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468189 (E_RNA) where: Base-Base interactions energy: -376.314 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.243 local terms energy: -164.911021 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 2.316 (S_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: 42 Temperature: 1.150000 Total energy: -518.533703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.533703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556386 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.447 local terms energy: -152.780455 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -484.493632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.458484 (E_RNA) where: Base-Base interactions energy: -355.753 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.507 local terms energy: -130.198677 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 1.965 (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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -477.183369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.183369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.800299 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -140.855 Base-Backbone interact. energy: 0.032 local terms energy: -136.204988 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.507 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -486.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852245 (E_RNA) where: Base-Base interactions energy: -345.069 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.605 local terms energy: -142.178408 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 1.512 (S_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: 42 Temperature: 1.350000 Total energy: -425.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.930253 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -129.344 Base-Backbone interact. energy: 1.596 local terms energy: -111.671695 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 2.034 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -589.776188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357630 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -173.093 Base-Backbone interact. energy: -1.160 local terms energy: -167.801547 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.991 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -576.886414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703058 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.062 local terms energy: -167.889562 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -568.811839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109011 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -167.823 Base-Backbone interact. energy: 0.239 local terms energy: -169.542496 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -565.917328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253403 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.138 local terms energy: -162.924689 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 3.336 (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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -512.866294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.866294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963495 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -150.708 Base-Backbone interact. energy: 1.312 local terms energy: -158.084165 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -503.494968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.494968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316644 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.267 local terms energy: -148.986524 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -514.794993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.794993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242307 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.081 local terms energy: -152.493985 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -478.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.309928 (E_RNA) where: Base-Base interactions energy: -333.394 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.011 local terms energy: -146.905366 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -466.234044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.234044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.643223 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.785 local terms energy: -132.624309 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -444.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.672690 (E_RNA) where: Base-Base interactions energy: -315.927 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.485 local terms energy: -135.260711 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 6.849 (S_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: 44 Temperature: 0.900000 Total energy: -599.368541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737294 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -183.900 Base-Backbone interact. energy: -0.604 local terms energy: -168.158651 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -576.094275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.094275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108211 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -171.075 Base-Backbone interact. energy: 0.227 local terms energy: -177.907910 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -563.960623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984390 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.341 local terms energy: -155.247656 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 2.024 (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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -557.457009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384696 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.088 local terms energy: -143.669557 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -525.279800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.620811 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -162.032 Base-Backbone interact. energy: 0.567 local terms energy: -141.957930 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 1.341 (S_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: 44 Temperature: 1.150000 Total energy: -505.257156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.257156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014793 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.610 local terms energy: -144.441603 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 1.758 (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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.782140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.782140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607508 (E_RNA) where: Base-Base interactions energy: -356.729 where: short stacking energy: -160.286 Base-Backbone interact. energy: 1.271 local terms energy: -144.149322 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -466.143999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.143999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.780897 (E_RNA) where: Base-Base interactions energy: -330.807 where: short stacking energy: -127.462 Base-Backbone interact. energy: -1.261 local terms energy: -135.712843 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 1.637 (S_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: -474.505350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.505350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.361392 (E_RNA) where: Base-Base interactions energy: -328.122 where: short stacking energy: -136.947 Base-Backbone interact. energy: -1.939 local terms energy: -145.299703 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -443.086301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.093959 (E_RNA) where: Base-Base interactions energy: -321.147 where: short stacking energy: -121.962 Base-Backbone interact. energy: 1.139 local terms energy: -124.086486 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 1.008 (S_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: 45 Temperature: 0.900000 Total energy: -586.492345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103672 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -173.043 Base-Backbone interact. energy: -1.073 local terms energy: -170.574301 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.543 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -574.685938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617742 (E_RNA) where: Base-Base interactions energy: -402.477 where: short stacking energy: -168.487 Base-Backbone interact. energy: -1.235 local terms energy: -173.905762 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 2.932 (S_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: 45 Temperature: 1.000000 Total energy: -538.899918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.899918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328739 (E_RNA) where: Base-Base interactions energy: -381.074 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.540 local terms energy: -158.714660 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -553.217098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170966 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.042 local terms energy: -152.672042 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -544.351211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.389170 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.436 local terms energy: -149.833569 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -529.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320024 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.324 local terms energy: -152.626256 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -490.748751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.994615 (E_RNA) where: Base-Base interactions energy: -339.792 where: short stacking energy: -138.542 Base-Backbone interact. energy: -1.133 local terms energy: -150.069459 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -42.876 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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -473.704383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.704383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.474231 (E_RNA) where: Base-Base interactions energy: -332.169 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.435 local terms energy: -141.870418 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.336 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -458.439601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.439601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.270621 (E_RNA) where: Base-Base interactions energy: -314.693 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.407 local terms energy: -147.169903 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 3.831 (S_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: 45 Temperature: 1.350000 Total energy: -431.977293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.977293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.663072 (E_RNA) where: Base-Base interactions energy: -310.717 where: short stacking energy: -133.344 Base-Backbone interact. energy: -1.740 local terms energy: -122.206388 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 2.686 (S_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: 46 Temperature: 0.900000 Total energy: -580.135585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601535 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.970 local terms energy: -160.061707 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -45.244 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -565.528306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701576 (E_RNA) where: Base-Base interactions energy: -402.201 where: short stacking energy: -184.105 Base-Backbone interact. energy: -1.123 local terms energy: -164.378041 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 2.173 (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: 46 Temperature: 1.000000 Total energy: -557.439675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689187 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.720 local terms energy: -154.897866 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 1.250 (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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -530.929685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.603412 (E_RNA) where: Base-Base interactions energy: -372.462 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.620 local terms energy: -158.521559 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -42.280 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -517.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608896 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.446 local terms energy: -152.300418 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -507.646098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.074043 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.348 local terms energy: -151.761110 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 1.428 (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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -511.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679663 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.473 local terms energy: -148.567055 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -41.079 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: 46 Temperature: 1.250000 Total energy: -476.928566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.056145 (E_RNA) where: Base-Base interactions energy: -330.560 where: short stacking energy: -127.411 Base-Backbone interact. energy: -1.807 local terms energy: -145.688365 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -464.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.120914 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -148.056 Base-Backbone interact. energy: 0.059 local terms energy: -131.138763 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 1.318 (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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -432.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.945032 (E_RNA) where: Base-Base interactions energy: -299.197 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.510 local terms energy: -135.238171 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -583.366891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836217 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.107 local terms energy: -168.375863 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.364 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -571.218160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559804 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.106 local terms energy: -161.275951 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 1.342 (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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -537.698726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.698726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841705 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.544 local terms energy: -157.631607 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -523.784481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.784481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299038 (E_RNA) where: Base-Base interactions energy: -365.802 where: short stacking energy: -160.164 Base-Backbone interact. energy: 0.508 local terms energy: -162.004575 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 3.515 (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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -524.901928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817784 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.186 local terms energy: -158.886719 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -486.965997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.965997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.119358 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.070 local terms energy: -143.527118 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -503.976751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.976751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.479999 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.765 local terms energy: -138.290917 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -494.162099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194033 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.206 local terms energy: -141.806375 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -452.602175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.602175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.925685 (E_RNA) where: Base-Base interactions energy: -318.441 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.534 local terms energy: -135.950117 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.324 (S_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: 47 Temperature: 1.350000 Total energy: -481.223717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.223717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.341630 (E_RNA) where: Base-Base interactions energy: -348.115 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.194 local terms energy: -136.032181 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -590.640039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029311 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.795 local terms energy: -160.498802 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 1.389 (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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -577.332003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357130 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.606 local terms energy: -163.598483 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -41.982 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -535.669297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.669297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681385 (E_RNA) where: Base-Base interactions energy: -377.959 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.364 local terms energy: -158.358089 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -522.761872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.761872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901622 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -155.165 Base-Backbone interact. energy: -1.471 local terms energy: -137.375338 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -523.829979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.829979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455691 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.585 local terms energy: -145.202504 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 2.626 (S_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: 48 Temperature: 1.150000 Total energy: -511.726147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699202 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -158.355 Base-Backbone interact. energy: -1.099 local terms energy: -146.299342 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -46.005 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -502.319525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.795323 (E_RNA) where: Base-Base interactions energy: -367.637 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.197 local terms energy: -135.961122 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.476 (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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -487.828642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.828642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760869 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.986 local terms energy: -130.117725 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -468.341059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.341059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.720886 (E_RNA) where: Base-Base interactions energy: -340.056 where: short stacking energy: -155.051 Base-Backbone interact. energy: -1.024 local terms energy: -129.641302 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 2.380 (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: 48 Temperature: 1.350000 Total energy: -466.566263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.566263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.661116 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -134.288 Base-Backbone interact. energy: -1.345 local terms energy: -120.347825 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 3.095 (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: 49 Temperature: 0.900000 Total energy: -580.752612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177723 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.259 local terms energy: -160.223288 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.603 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -571.705139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.705139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815885 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -156.667 Base-Backbone interact. energy: -1.059 local terms energy: -169.350811 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -40.496 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -563.566023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191471 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.711 local terms energy: -156.234874 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -531.175749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.175749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.293227 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.227 local terms energy: -149.615468 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -534.847624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.553681 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -168.340 Base-Backbone interact. energy: 0.165 local terms energy: -158.161367 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 1.706 (S_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: 49 Temperature: 1.150000 Total energy: -489.538848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689266 (E_RNA) where: Base-Base interactions energy: -352.382 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.326 local terms energy: -137.980756 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 1.150 (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: 49 Temperature: 1.200000 Total energy: -503.459791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.459791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.147959 (E_RNA) where: Base-Base interactions energy: -368.467 where: short stacking energy: -150.526 Base-Backbone interact. energy: 4.394 local terms energy: -141.074975 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 1.688 (S_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: 49 Temperature: 1.250000 Total energy: -497.320697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557262 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -136.266 Base-Backbone interact. energy: 0.433 local terms energy: -135.528807 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -476.691834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200530 (E_RNA) where: Base-Base interactions energy: -342.779 where: short stacking energy: -128.277 Base-Backbone interact. energy: -0.665 local terms energy: -134.756040 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -453.091450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.091450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.010981 (E_RNA) where: Base-Base interactions energy: -330.466 where: short stacking energy: -140.044 Base-Backbone interact. energy: 0.239 local terms energy: -123.784011 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -585.505241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.505241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960167 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.260 local terms energy: -166.383436 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -571.294020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122872 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -166.444 Base-Backbone interact. energy: 0.251 local terms energy: -163.415600 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -558.525661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615597 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -169.467 Base-Backbone interact. energy: -1.488 local terms energy: -167.048869 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -563.014244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277543 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -167.786 Base-Backbone interact. energy: 0.163 local terms energy: -152.881686 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -519.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.882954 (E_RNA) where: Base-Base interactions energy: -356.103 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.317 local terms energy: -164.462747 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -513.956375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.956375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449839 (E_RNA) where: Base-Base interactions energy: -345.556 where: short stacking energy: -168.919 Base-Backbone interact. energy: -1.472 local terms energy: -170.422016 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 3.493 (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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -520.192653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837276 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.295 local terms energy: -142.506204 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 1.645 (S_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: 50 Temperature: 1.250000 Total energy: -475.595368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.595368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147055 (E_RNA) where: Base-Base interactions energy: -336.297 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.321 local terms energy: -140.528488 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -470.301264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.301264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.134007 (E_RNA) where: Base-Base interactions energy: -348.068 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.403 local terms energy: -123.662352 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -432.964606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.964606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.205839 (E_RNA) where: Base-Base interactions energy: -314.497 where: short stacking energy: -125.871 Base-Backbone interact. energy: 2.319 local terms energy: -122.027083 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 1.241 (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: 51 Temperature: 0.900000 Total energy: -590.133640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929505 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -177.679 Base-Backbone interact. energy: -1.123 local terms energy: -167.938725 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -564.061169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.061169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272378 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.426 local terms energy: -168.306125 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 1.211 (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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -552.856422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.856422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221663 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.319 local terms energy: -170.944176 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 1.365 (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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -562.185732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793904 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.018 local terms energy: -159.008477 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -519.677612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.677612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257090 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.783 local terms energy: -144.888302 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 2.579 (S_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: 51 Temperature: 1.150000 Total energy: -505.616936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.616936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.335651 (E_RNA) where: Base-Base interactions energy: -359.181 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.800 local terms energy: -148.355054 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 2.719 (S_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: -485.381538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.565606 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -145.365 Base-Backbone interact. energy: -1.058 local terms energy: -143.327300 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -34.968 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -495.184921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.812428 (E_RNA) where: Base-Base interactions energy: -345.612 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.002 local terms energy: -151.197727 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -459.026580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.026580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.787880 (E_RNA) where: Base-Base interactions energy: -323.827 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.563 local terms energy: -135.398337 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -459.928394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.928394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081516 (E_RNA) where: Base-Base interactions energy: -327.073 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.960 local terms energy: -132.048204 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -34.953 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -581.313184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.313184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217396 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.475 local terms energy: -175.157868 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -38.234 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -577.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459036 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.120 local terms energy: -176.535974 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 1.000 (S_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: 52 Temperature: 1.000000 Total energy: -542.847864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656510 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -164.150 Base-Backbone interact. energy: -1.078 local terms energy: -156.642218 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -43.807 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -549.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728385 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.070 local terms energy: -148.015834 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -507.026149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.026149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858795 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -148.342 Base-Backbone interact. energy: 1.303 local terms energy: -139.307591 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -499.877197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.877197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.071630 (E_RNA) where: Base-Base interactions energy: -350.854 where: short stacking energy: -154.076 Base-Backbone interact. energy: -1.950 local terms energy: -149.267458 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 2.194 (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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.619843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.619843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028099 (E_RNA) where: Base-Base interactions energy: -346.510 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.674 local terms energy: -148.843757 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -489.146047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.146047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.822365 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -141.751 Base-Backbone interact. energy: -0.481 local terms energy: -137.926476 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -461.383665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.383665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.108497 (E_RNA) where: Base-Base interactions energy: -323.184 where: short stacking energy: -131.486 Base-Backbone interact. energy: -0.254 local terms energy: -138.670541 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -437.703922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.703922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.971936 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.508 local terms energy: -111.452892 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 2.268 (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: 53 Temperature: 0.900000 Total energy: -581.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.672207 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -164.785 Base-Backbone interact. energy: -1.470 local terms energy: -166.925834 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.067 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -571.906354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187569 (E_RNA) where: Base-Base interactions energy: -403.491 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.330 local terms energy: -169.366274 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 1.281 (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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -573.247926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452695 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.888 local terms energy: -170.281123 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -550.903530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477413 (E_RNA) where: Base-Base interactions energy: -397.410 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.010 local terms energy: -156.057742 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -527.793216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.544616 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.480 local terms energy: -152.373677 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -508.518504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.518504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.015531 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.296 local terms energy: -138.358060 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 1.497 (S_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: 53 Temperature: 1.200000 Total energy: -504.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754023 (E_RNA) where: Base-Base interactions energy: -364.820 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.396 local terms energy: -139.538790 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -39.588 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: 53 Temperature: 1.250000 Total energy: -488.061187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.061187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159595 (E_RNA) where: Base-Base interactions energy: -338.897 where: short stacking energy: -146.786 Base-Backbone interact. energy: -2.673 local terms energy: -148.590088 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 2.098 (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: 53 Temperature: 1.300000 Total energy: -438.534263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.534263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.030019 (E_RNA) where: Base-Base interactions energy: -331.113 where: short stacking energy: -127.312 Base-Backbone interact. energy: -1.064 local terms energy: -107.852589 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 1.496 (S_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: 53 Temperature: 1.350000 Total energy: -453.274617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.274617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.836430 (E_RNA) where: Base-Base interactions energy: -327.659 where: short stacking energy: -133.106 Base-Backbone interact. energy: -1.763 local terms energy: -126.414594 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -578.040239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984034 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.355 local terms energy: -170.245243 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -569.721186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.721186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644369 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -168.161 Base-Backbone interact. energy: -1.021 local terms energy: -164.481582 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -554.016578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832670 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.368 local terms energy: -158.375281 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 2.816 (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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -550.917486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.411777 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.368 local terms energy: -165.929946 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -43.095 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -529.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398739 (E_RNA) where: Base-Base interactions energy: -361.728 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.727 local terms energy: -168.943833 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -498.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698695 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.487 local terms energy: -135.129694 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.344 (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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -499.455580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.455580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.994846 (E_RNA) where: Base-Base interactions energy: -356.397 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.968 local terms energy: -143.629744 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -490.133118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.133118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717261 (E_RNA) where: Base-Base interactions energy: -347.522 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.184 local terms energy: -143.380049 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -472.443789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.932636 (E_RNA) where: Base-Base interactions energy: -326.226 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.667 local terms energy: -147.039612 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -478.163589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717808 (E_RNA) where: Base-Base interactions energy: -341.821 where: short stacking energy: -151.867 Base-Backbone interact. energy: 0.464 local terms energy: -138.360446 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -577.622556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.537884 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.375 local terms energy: -160.568939 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. 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: -569.864970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343528 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.742 local terms energy: -171.515038 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -563.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.349259 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -166.159 Base-Backbone interact. energy: -1.427 local terms energy: -175.947780 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 2.817 (S_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: 55 Temperature: 1.050000 Total energy: -560.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717744 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.008 local terms energy: -157.376235 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -46.997 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -508.703764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529005 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.804 local terms energy: -146.479755 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -522.772977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.769582 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -154.407 Base-Backbone interact. energy: 1.976 local terms energy: -151.649695 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -497.653217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.653217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.456000 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.900 local terms energy: -123.729954 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -473.678708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.678708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.813848 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -134.954 Base-Backbone interact. energy: -0.538 local terms energy: -139.787518 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -470.741670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.741670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.615280 (E_RNA) where: Base-Base interactions energy: -334.100 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.720 local terms energy: -137.795352 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -462.879660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.879660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.699450 (E_RNA) where: Base-Base interactions energy: -330.487 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.180 local terms energy: -134.032067 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -577.624542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071883 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.732 local terms energy: -171.981031 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -575.043058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221482 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.788 local terms energy: -165.073615 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -41.813 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -571.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663943 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -177.208 Base-Backbone interact. energy: -0.175 local terms energy: -169.852097 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -548.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829747 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.288 local terms energy: -163.589130 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 2.931 (S_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: 56 Temperature: 1.100000 Total energy: -510.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356186 (E_RNA) where: Base-Base interactions energy: -359.639 where: short stacking energy: -151.648 Base-Backbone interact. energy: -1.206 local terms energy: -151.510695 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.569 (S_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: 56 Temperature: 1.150000 Total energy: -485.830110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.683490 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -142.143 Base-Backbone interact. energy: -1.140 local terms energy: -138.627276 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.853 (S_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: 56 Temperature: 1.200000 Total energy: -490.119024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708690 (E_RNA) where: Base-Base interactions energy: -343.825 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.032 local terms energy: -146.851863 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -470.453640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.018120 (E_RNA) where: Base-Base interactions energy: -332.333 where: short stacking energy: -153.020 Base-Backbone interact. energy: -1.339 local terms energy: -139.346649 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -470.141134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.141134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494683 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.379 local terms energy: -149.046920 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 2.354 (S_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: 56 Temperature: 1.350000 Total energy: -475.174583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.174583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.629624 (E_RNA) where: Base-Base interactions energy: -343.924 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.069 local terms energy: -131.636807 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.050 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -585.305412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.305412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.223416 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.618 local terms energy: -170.933783 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 1.918 (S_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: 57 Temperature: 0.950000 Total energy: -583.714158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303352 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -176.098 Base-Backbone interact. energy: -1.262 local terms energy: -180.117812 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.585 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -566.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592275 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -174.357 Base-Backbone interact. energy: -1.286 local terms energy: -154.867323 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -48.055 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -559.613079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635977 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -169.207 Base-Backbone interact. energy: 1.331 local terms energy: -151.945471 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -531.206622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.799178 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.660 local terms energy: -161.787141 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 1.593 (S_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: 57 Temperature: 1.150000 Total energy: -506.383711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.216542 (E_RNA) where: Base-Base interactions energy: -360.017 where: short stacking energy: -146.383 Base-Backbone interact. energy: -0.731 local terms energy: -147.468491 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -489.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140259 (E_RNA) where: Base-Base interactions energy: -347.803 where: short stacking energy: -141.252 Base-Backbone interact. energy: -1.141 local terms energy: -142.196577 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 1.723 (S_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: 57 Temperature: 1.250000 Total energy: -492.173003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.173003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.785599 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.741 local terms energy: -144.939230 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -469.064478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.064478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.297859 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.568 local terms energy: -123.786146 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 1.233 (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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -459.290861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.252145 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -132.828 Base-Backbone interact. energy: -0.851 local terms energy: -124.074404 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -591.925879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.072476 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -184.292 Base-Backbone interact. energy: -0.037 local terms energy: -174.873000 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -575.336695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345913 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.015 local terms energy: -174.403146 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -560.805117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937803 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.731 local terms energy: -168.766765 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 1.133 (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: 58 Temperature: 1.050000 Total energy: -570.423960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.836228 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.580 local terms energy: -163.773681 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -497.023055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.453599 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.542 local terms energy: -143.107511 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 3.431 (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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -510.004719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.004719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438500 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -139.107 Base-Backbone interact. energy: -1.541 local terms energy: -128.982914 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -508.005768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.005768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.126059 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -141.853 Base-Backbone interact. energy: -1.134 local terms energy: -148.091684 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 3.120 (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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -480.125874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.125874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.334922 (E_RNA) where: Base-Base interactions energy: -343.775 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.426 local terms energy: -136.133531 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -31.883 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -457.281743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731670 (E_RNA) where: Base-Base interactions energy: -313.493 where: short stacking energy: -136.522 Base-Backbone interact. energy: -1.656 local terms energy: -143.582777 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -443.523731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.640636 (E_RNA) where: Base-Base interactions energy: -319.354 where: short stacking energy: -121.985 Base-Backbone interact. energy: 1.203 local terms energy: -126.489985 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 1.117 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -598.424027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277652 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -181.763 Base-Backbone interact. energy: -0.824 local terms energy: -181.489832 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -583.504111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596659 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -170.997 Base-Backbone interact. energy: 1.022 local terms energy: -166.193515 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 1.093 (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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -554.691107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.691107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.703461 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -170.862 Base-Backbone interact. energy: -2.570 local terms energy: -155.023867 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -566.573806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464022 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.746 local terms energy: -162.672495 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -533.239804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.239804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215293 (E_RNA) where: Base-Base interactions energy: -387.672 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.445 local terms energy: -146.098503 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -43.980 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -526.306399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441056 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -158.579 Base-Backbone interact. energy: -1.034 local terms energy: -155.097404 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 2.135 (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: 59 Temperature: 1.200000 Total energy: -501.288971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.270850 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -141.259 Base-Backbone interact. energy: -1.204 local terms energy: -136.350674 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 3.982 (S_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: 59 Temperature: 1.250000 Total energy: -489.358399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.358399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745707 (E_RNA) where: Base-Base interactions energy: -343.592 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.443 local terms energy: -147.711412 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 2.387 (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: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -455.319724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.319724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.569152 (E_RNA) where: Base-Base interactions energy: -317.736 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.608 local terms energy: -137.225204 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -29.062 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: 59 Temperature: 1.350000 Total energy: -449.427902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.427902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.522016 (E_RNA) where: Base-Base interactions energy: -305.713 where: short stacking energy: -113.871 Base-Backbone interact. energy: -2.193 local terms energy: -144.615291 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 3.094 (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: 60 Temperature: 0.900000 Total energy: -587.112282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.112282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004948 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -179.852 Base-Backbone interact. energy: -1.039 local terms energy: -174.784257 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 1.893 (S_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: 60 Temperature: 0.950000 Total energy: -587.508678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269821 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -176.703 Base-Backbone interact. energy: -1.206 local terms energy: -165.850155 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -545.310319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.310319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852967 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.389 local terms energy: -162.832235 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -558.808236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.808236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026996 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.291 local terms energy: -157.013169 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -512.222731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.491766 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.595 local terms energy: -147.212688 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -524.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040856 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.237 local terms energy: -153.764245 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.732 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -498.016135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.016135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.078525 (E_RNA) where: Base-Base interactions energy: -343.242 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.763 local terms energy: -156.072966 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.545950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323680 (E_RNA) where: Base-Base interactions energy: -349.524 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.800 local terms energy: -141.998868 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -462.586685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.586685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159495 (E_RNA) where: Base-Base interactions energy: -330.450 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.212 local terms energy: -137.498119 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 5.573 (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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -449.300434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.300434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.733334 (E_RNA) where: Base-Base interactions energy: -325.122 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.917 local terms energy: -124.694599 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -576.766514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.766514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921059 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -171.493 Base-Backbone interact. energy: -2.855 local terms energy: -163.158244 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 2.155 (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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -590.000471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889161 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -177.863 Base-Backbone interact. energy: -1.847 local terms energy: -182.644288 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -558.046987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773614 (E_RNA) where: Base-Base interactions energy: -385.526 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.827 local terms energy: -174.419813 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -549.069240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.043350 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -161.426 Base-Backbone interact. energy: 0.683 local terms energy: -156.514848 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 1.974 (S_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: 61 Temperature: 1.100000 Total energy: -538.399646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.399646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.339019 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.071 local terms energy: -139.396575 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -491.340549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.340549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.861553 (E_RNA) where: Base-Base interactions energy: -357.440 where: short stacking energy: -144.250 Base-Backbone interact. energy: -1.259 local terms energy: -134.162497 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 1.521 (S_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: -493.465884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.465884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760340 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -146.252 Base-Backbone interact. energy: -1.825 local terms energy: -132.310655 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 2.294 (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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -484.366208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036961 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -139.994 Base-Backbone interact. energy: 1.109 local terms energy: -137.680835 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -460.324884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.324884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.433933 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.370 local terms energy: -132.832785 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -459.515507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.515507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217355 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -135.737 Base-Backbone interact. energy: 2.536 local terms energy: -117.744245 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -599.388363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.388363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908509 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -196.634 Base-Backbone interact. energy: 0.250 local terms energy: -184.198648 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -55.496 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: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.769993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759717 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -170.314 Base-Backbone interact. energy: 0.163 local terms energy: -163.700804 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -572.145151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.866558 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.136 local terms energy: -171.630236 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -551.543861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.543861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988247 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.885 local terms energy: -153.608155 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 2.444 (S_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: 62 Temperature: 1.100000 Total energy: -525.278454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.278454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.816224 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.698 local terms energy: -139.234719 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 1.538 (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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -494.225384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.225384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530605 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.405 local terms energy: -152.185974 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -520.210178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103649 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.235 local terms energy: -146.402279 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -475.048651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.048651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.724023 (E_RNA) where: Base-Base interactions energy: -333.134 where: short stacking energy: -133.635 Base-Backbone interact. energy: 0.742 local terms energy: -146.331662 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -468.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486140 (E_RNA) where: Base-Base interactions energy: -338.742 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.678 local terms energy: -131.066006 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -452.584656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.584656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.414537 (E_RNA) where: Base-Base interactions energy: -324.952 where: short stacking energy: -140.425 Base-Backbone interact. energy: -1.125 local terms energy: -127.337064 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -593.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613772 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -186.103 Base-Backbone interact. energy: -1.248 local terms energy: -174.329360 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -550.102900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767099 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.297 local terms energy: -156.222878 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 1.664 (S_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: 63 Temperature: 1.000000 Total energy: -558.642105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823079 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.341 local terms energy: -156.209406 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -35.377 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -555.082881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307375 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -157.397 Base-Backbone interact. energy: -1.361 local terms energy: -150.549319 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.224 (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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -523.175139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.175139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.091804 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.674 local terms energy: -138.417084 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 1.917 (S_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: 63 Temperature: 1.150000 Total energy: -504.937059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464045 (E_RNA) where: Base-Base interactions energy: -349.542 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.151 local terms energy: -156.771169 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 1.527 (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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -475.432069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.432069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742669 (E_RNA) where: Base-Base interactions energy: -338.702 where: short stacking energy: -137.094 Base-Backbone interact. energy: 1.977 local terms energy: -142.017538 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 3.311 (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: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -468.262625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.262625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014987 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -131.626 Base-Backbone interact. energy: -0.971 local terms energy: -141.090084 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -472.786423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.786423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.137688 (E_RNA) where: Base-Base interactions energy: -333.356 where: short stacking energy: -135.586 Base-Backbone interact. energy: -0.065 local terms energy: -142.716201 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 3.351 (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: 63 Temperature: 1.350000 Total energy: -440.913919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.913919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.675750 (E_RNA) where: Base-Base interactions energy: -320.858 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.804 local terms energy: -121.013813 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -595.389980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.389980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164105 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -181.694 Base-Backbone interact. energy: -0.769 local terms energy: -191.744788 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -576.266901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536916 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.519 local terms energy: -170.458669 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 3.270 (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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -573.415861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748231 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -159.544 Base-Backbone interact. energy: -1.194 local terms energy: -164.724071 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 2.332 (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: 64 Temperature: 1.050000 Total energy: -562.571153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477529 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.229 local terms energy: -155.648439 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -37.005 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -533.383295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878744 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.426 local terms energy: -150.796288 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -513.851997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.290064 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -152.469 Base-Backbone interact. energy: 3.442 local terms energy: -144.283607 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 3.438 (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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -489.413899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085247 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.614 local terms energy: -144.149738 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 2.671 (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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -471.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.677379 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.796 local terms energy: -131.892006 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -469.956364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121766 (E_RNA) where: Base-Base interactions energy: -329.653 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.583 local terms energy: -141.885474 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -453.216915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.216915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.208755 (E_RNA) where: Base-Base interactions energy: -319.809 where: short stacking energy: -133.794 Base-Backbone interact. energy: -0.564 local terms energy: -134.836313 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 1.992 (S_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: 65 Temperature: 0.900000 Total energy: -593.081641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.143641 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.514 local terms energy: -178.144416 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -579.711704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451015 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.966 local terms energy: -158.344824 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -567.829609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117039 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.866 local terms energy: -153.493074 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 1.287 (S_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: 65 Temperature: 1.050000 Total energy: -571.877083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.877083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634874 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.637 local terms energy: -169.582667 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 2.758 (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: 65 Temperature: 1.100000 Total energy: -510.875530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855908 (E_RNA) where: Base-Base interactions energy: -365.733 where: short stacking energy: -146.902 Base-Backbone interact. energy: -1.032 local terms energy: -146.090170 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -501.694866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.694866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.968799 (E_RNA) where: Base-Base interactions energy: -351.225 where: short stacking energy: -137.810 Base-Backbone interact. energy: 0.713 local terms energy: -154.456234 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -37.568 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -485.008109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.008109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.455204 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -138.922 Base-Backbone interact. energy: 2.163 local terms energy: -141.267574 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -474.030194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.030194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.570712 (E_RNA) where: Base-Base interactions energy: -345.727 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.218 local terms energy: -129.625753 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.541 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -474.524539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.524539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.857248 (E_RNA) where: Base-Base interactions energy: -345.139 where: short stacking energy: -145.133 Base-Backbone interact. energy: -1.079 local terms energy: -130.638763 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -464.815171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.815171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.686543 (E_RNA) where: Base-Base interactions energy: -329.382 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.708 local terms energy: -139.595924 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -581.175164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023091 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -169.949 Base-Backbone interact. energy: -1.023 local terms energy: -175.427367 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 2.848 (S_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: 66 Temperature: 0.950000 Total energy: -580.596553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.336327 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.975 local terms energy: -176.642990 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -573.148610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916478 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.309 local terms energy: -152.085615 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -557.284553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529391 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.072 local terms energy: -173.942392 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 2.245 (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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -536.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748026 (E_RNA) where: Base-Base interactions energy: -394.447 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.163 local terms energy: -143.138854 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -508.840353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.840353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.673381 (E_RNA) where: Base-Base interactions energy: -364.636 where: short stacking energy: -154.298 Base-Backbone interact. energy: -1.291 local terms energy: -145.746636 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.833 (S_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: 66 Temperature: 1.200000 Total energy: -492.535733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.535733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841781 (E_RNA) where: Base-Base interactions energy: -350.201 where: short stacking energy: -144.178 Base-Backbone interact. energy: 0.013 local terms energy: -144.653610 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -476.898465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.898465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.948304 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.600 local terms energy: -146.416519 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -470.685529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.685529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.816747 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -132.427 Base-Backbone interact. energy: -1.697 local terms energy: -144.762205 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -456.465138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.473616 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -132.543 Base-Backbone interact. energy: -1.035 local terms energy: -133.785002 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -586.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467117 (E_RNA) where: Base-Base interactions energy: -417.021 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.580 local terms energy: -171.866793 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 3.151 (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: 67 Temperature: 0.950000 Total energy: -589.054578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620623 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -166.090 Base-Backbone interact. energy: -1.533 local terms energy: -169.309224 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -41.856 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.238819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.238819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805517 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -176.255 Base-Backbone interact. energy: 0.424 local terms energy: -185.274236 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -565.619524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.619524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051985 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.317 local terms energy: -152.017545 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -42.754 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -526.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.374068 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -149.825 Base-Backbone interact. energy: 0.027 local terms energy: -148.041846 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -512.077006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629617 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.847 local terms energy: -151.297872 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -489.086057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.013958 (E_RNA) where: Base-Base interactions energy: -344.415 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.235 local terms energy: -145.363922 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -480.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.074690 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.159 local terms energy: -125.169106 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -462.498400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.498400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.367690 (E_RNA) where: Base-Base interactions energy: -329.847 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.745 local terms energy: -133.775553 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -459.799750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.799750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.371018 (E_RNA) where: Base-Base interactions energy: -320.899 where: short stacking energy: -131.413 Base-Backbone interact. energy: 0.754 local terms energy: -141.225989 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.065763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291906 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.552 local terms energy: -167.340380 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -38.962 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -571.538143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909198 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -174.615 Base-Backbone interact. energy: -1.371 local terms energy: -170.714410 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 2.371 (S_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: 68 Temperature: 1.000000 Total energy: -570.940675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011508 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.810 local terms energy: -162.829374 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -548.526352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524703 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -174.055 Base-Backbone interact. energy: -1.234 local terms energy: -163.342893 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -529.681032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933864 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -158.081 Base-Backbone interact. energy: -1.609 local terms energy: -159.151469 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -478.765890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.765890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501090 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.447 local terms energy: -152.255824 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 3.735 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -486.023116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.023116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.396518 (E_RNA) where: Base-Base interactions energy: -346.689 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.814 local terms energy: -140.893780 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -481.517901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.741404 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.461 local terms energy: -142.678307 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 1.224 (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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -466.976384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.976384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.139557 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -134.094 Base-Backbone interact. energy: -0.943 local terms energy: -136.808461 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -475.005370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.005370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.300819 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -132.829 Base-Backbone interact. energy: 0.410 local terms energy: -137.560944 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -589.910580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404002 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -181.528 Base-Backbone interact. energy: 1.512 local terms energy: -157.577840 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -569.792661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.792661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050046 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.845 local terms energy: -165.371851 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -44.515 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -562.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145089 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.021 local terms energy: -166.951915 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -507.800356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.800356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.026663 (E_RNA) where: Base-Base interactions energy: -363.083 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.293 local terms energy: -146.650560 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -550.536100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.536100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135556 (E_RNA) where: Base-Base interactions energy: -390.159 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.017 local terms energy: -160.960123 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -44.961 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -515.670639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106923 (E_RNA) where: Base-Base interactions energy: -366.660 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.080 local terms energy: -151.366744 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 2.436 (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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -495.403450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.321226 (E_RNA) where: Base-Base interactions energy: -354.338 where: short stacking energy: -156.062 Base-Backbone interact. energy: -1.639 local terms energy: -140.344245 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -37.051 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -483.318412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.746601 (E_RNA) where: Base-Base interactions energy: -341.225 where: short stacking energy: -162.623 Base-Backbone interact. energy: 0.004 local terms energy: -143.525483 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -468.883313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.883313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098795 (E_RNA) where: Base-Base interactions energy: -335.998 where: short stacking energy: -124.494 Base-Backbone interact. energy: -1.059 local terms energy: -133.042284 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -458.699104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.699104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.594806 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -138.864 Base-Backbone interact. energy: 1.273 local terms energy: -133.643750 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -582.068467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783940 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.612 local terms energy: -171.435212 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.044 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -583.744305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.446621 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.433 local terms energy: -156.590103 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -565.946337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511396 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.609 local terms energy: -172.122536 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -527.416664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338390 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.951 local terms energy: -146.899587 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -513.886278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.133486 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.162 local terms energy: -160.201165 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 2.247 (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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -541.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.820965 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.349 local terms energy: -154.106718 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -43.667 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -494.154523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881346 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.968 local terms energy: -126.688860 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.506 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -469.656977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.656977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978714 (E_RNA) where: Base-Base interactions energy: -337.456 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.591 local terms energy: -131.930951 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -482.621024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.188256 (E_RNA) where: Base-Base interactions energy: -353.592 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.062 local terms energy: -129.534150 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -39.570 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -474.632968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.632968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377292 (E_RNA) where: Base-Base interactions energy: -349.931 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.667 local terms energy: -125.779138 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 1.744 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -584.062152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479025 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -170.818 Base-Backbone interact. energy: -2.700 local terms energy: -160.686174 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.950 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -604.034050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.674459 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.539 local terms energy: -164.480562 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -41.837 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: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -555.406177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145501 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.399 local terms energy: -153.007485 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -528.956097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.414232 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.310 local terms energy: -159.591916 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -37.979 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: 71 Temperature: 1.100000 Total energy: -525.175955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.175955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698946 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.212 local terms energy: -155.110280 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -506.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832038 (E_RNA) where: Base-Base interactions energy: -365.227 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.405 local terms energy: -141.200335 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -488.123534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.123534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.138550 (E_RNA) where: Base-Base interactions energy: -350.443 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.759 local terms energy: -139.936173 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -516.184133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.368135 (E_RNA) where: Base-Base interactions energy: -365.866 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.688 local terms energy: -149.813717 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -44.188 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: 71 Temperature: 1.300000 Total energy: -465.451421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.852543 (E_RNA) where: Base-Base interactions energy: -331.186 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.180 local terms energy: -135.486298 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -450.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.548692 (E_RNA) where: Base-Base interactions energy: -330.532 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.313 local terms energy: -121.703952 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -593.032688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.816346 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.795 local terms energy: -157.319170 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -581.440152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155283 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -185.658 Base-Backbone interact. energy: 1.566 local terms energy: -168.589612 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.426 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -569.487659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290392 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -179.890 Base-Backbone interact. energy: -0.905 local terms energy: -158.414142 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -549.349698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521958 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.614 local terms energy: -166.095794 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 2.172 (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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -500.949894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.949894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.721688 (E_RNA) where: Base-Base interactions energy: -362.392 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.211 local terms energy: -143.118480 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -485.084240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.084240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.644045 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.270 local terms energy: -135.958810 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 1.560 (S_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: 72 Temperature: 1.200000 Total energy: -486.040354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269935 (E_RNA) where: Base-Base interactions energy: -344.719 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.528 local terms energy: -141.023024 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -39.861 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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -482.528279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.528279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587594 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -133.216 Base-Backbone interact. energy: 1.249 local terms energy: -138.641375 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 6.059 (S_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: 72 Temperature: 1.300000 Total energy: -474.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527014 (E_RNA) where: Base-Base interactions energy: -340.298 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.977 local terms energy: -135.251586 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 1.770 (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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -451.747830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.747830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.129359 (E_RNA) where: Base-Base interactions energy: -330.766 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.566 local terms energy: -123.796947 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 3.382 (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: 73 Temperature: 0.900000 Total energy: -595.633446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289827 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.678 local terms energy: -156.037964 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -585.610227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.643053 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -176.635 Base-Backbone interact. energy: -1.440 local terms energy: -170.579835 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -558.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690068 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.349 local terms energy: -160.466045 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -45.325 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.264993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244337 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.315 local terms energy: -153.706875 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -512.144519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.144519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.855554 (E_RNA) where: Base-Base interactions energy: -366.884 where: short stacking energy: -143.748 Base-Backbone interact. energy: 0.641 local terms energy: -146.611832 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -29.778 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -485.270411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.270411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860261 (E_RNA) where: Base-Base interactions energy: -338.926 where: short stacking energy: -140.119 Base-Backbone interact. energy: -0.332 local terms energy: -146.602374 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -517.665046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.665046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078429 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -144.067 Base-Backbone interact. energy: 1.947 local terms energy: -152.069065 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -481.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.093848 (E_RNA) where: Base-Base interactions energy: -356.117 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.411 local terms energy: -129.566536 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -470.347645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.347645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.026130 (E_RNA) where: Base-Base interactions energy: -333.465 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.058 local terms energy: -138.503691 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -451.022879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.022879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.165807 (E_RNA) where: Base-Base interactions energy: -322.676 where: short stacking energy: -138.519 Base-Backbone interact. energy: 0.033 local terms energy: -131.522544 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -588.934811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071339 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.699 local terms energy: -182.395074 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 1.137 (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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -585.991529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.647865 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.424 local terms energy: -166.878127 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -555.583708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.583708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.513389 (E_RNA) where: Base-Base interactions energy: -398.555 where: short stacking energy: -156.552 Base-Backbone interact. energy: -1.258 local terms energy: -157.700600 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 1.930 (S_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: 74 Temperature: 1.050000 Total energy: -536.687586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.687586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.950947 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.012 local terms energy: -150.712297 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -46.842 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: 74 Temperature: 1.100000 Total energy: -523.689623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.689623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.610621 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.048 local terms energy: -146.129249 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.921 (S_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: -511.415233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.415233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.094561 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -149.880 Base-Backbone interact. energy: -1.514 local terms energy: -155.298965 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -33.572 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -499.853071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.853071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.704570 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.073 local terms energy: -155.442433 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -475.724019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.724019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.786510 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.626 local terms energy: -137.296122 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 3.062 (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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -473.257164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.257164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.886416 (E_RNA) where: Base-Base interactions energy: -333.320 where: short stacking energy: -132.847 Base-Backbone interact. energy: -1.085 local terms energy: -139.481618 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -469.146462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.146462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.092810 (E_RNA) where: Base-Base interactions energy: -320.276 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.232 local terms energy: -151.585279 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -593.255832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371610 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -172.308 Base-Backbone interact. energy: -2.916 local terms energy: -174.437501 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -585.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252999 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.256 local terms energy: -166.397448 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -41.048 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -539.159767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548954 (E_RNA) where: Base-Base interactions energy: -382.773 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.684 local terms energy: -157.091937 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -544.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963363 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.350 local terms energy: -158.214439 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -515.860823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029629 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.228 local terms energy: -152.356694 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 1.169 (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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -520.043705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.043705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786715 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.392 local terms energy: -158.673097 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.743 (S_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: 75 Temperature: 1.200000 Total energy: -501.459361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.306572 (E_RNA) where: Base-Base interactions energy: -355.254 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.986 local terms energy: -146.065791 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -494.280181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336384 (E_RNA) where: Base-Base interactions energy: -346.568 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.020 local terms energy: -150.748534 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -485.577585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.401503 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.687 local terms energy: -140.691056 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -465.803756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.803756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.386712 (E_RNA) where: Base-Base interactions energy: -335.814 where: short stacking energy: -149.543 Base-Backbone interact. energy: 1.934 local terms energy: -132.505887 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -33.797 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: 76 Temperature: 0.900000 Total energy: -596.543090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.102581 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.895 local terms energy: -173.409352 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -39.503 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.193335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348841 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.060 local terms energy: -170.418662 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 3.156 (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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -556.791026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963135 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -158.396 Base-Backbone interact. energy: -3.140 local terms energy: -168.396814 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -43.438 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: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -542.157447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813582 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.872 local terms energy: -157.609866 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -520.664735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.307824 (E_RNA) where: Base-Base interactions energy: -358.667 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.599 local terms energy: -163.041531 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -493.072899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.680903 (E_RNA) where: Base-Base interactions energy: -353.898 where: short stacking energy: -139.684 Base-Backbone interact. energy: -2.913 local terms energy: -137.870437 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -522.099870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.456574 (E_RNA) where: Base-Base interactions energy: -366.033 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.297 local terms energy: -157.127082 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 1.357 (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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -486.580512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.580512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512056 (E_RNA) where: Base-Base interactions energy: -344.738 where: short stacking energy: -152.184 Base-Backbone interact. energy: 0.022 local terms energy: -143.796567 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -471.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.031937 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.391 local terms energy: -124.930334 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -463.016251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.016251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.237345 (E_RNA) where: Base-Base interactions energy: -346.299 where: short stacking energy: -133.516 Base-Backbone interact. energy: 0.318 local terms energy: -122.256952 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -589.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518359 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.607 local terms energy: -159.731249 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.157 (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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -597.409587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.409587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006768 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.129 local terms energy: -174.065921 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -557.945243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575175 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -151.701 Base-Backbone interact. energy: -1.380 local terms energy: -162.552836 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -536.834035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.496975 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -151.447 Base-Backbone interact. energy: -2.575 local terms energy: -153.978714 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -523.437507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.032206 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.640 local terms energy: -159.916195 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -510.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.680410 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -152.465 Base-Backbone interact. energy: -1.472 local terms energy: -139.944158 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -36.019 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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -508.640401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493630 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.188 local terms energy: -142.374227 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -42.032 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: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -479.239522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.239522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.288665 (E_RNA) where: Base-Base interactions energy: -348.092 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.803 local terms energy: -131.392857 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -470.855550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.855550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.751043 (E_RNA) where: Base-Base interactions energy: -342.986 where: short stacking energy: -133.616 Base-Backbone interact. energy: -0.316 local terms energy: -129.448963 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -478.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.831374 (E_RNA) where: Base-Base interactions energy: -343.575 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.201 local terms energy: -138.055785 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -590.316088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806950 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.645 local terms energy: -150.446364 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -571.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834864 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.568 local terms energy: -165.282883 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 2.276 (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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -549.009575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.009575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071422 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.539 local terms energy: -155.039509 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -541.912815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.775173 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.756 local terms energy: -155.636498 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -514.074974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599126 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -145.377 Base-Backbone interact. energy: 0.008 local terms energy: -146.149596 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -506.678932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.678932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012564 (E_RNA) where: Base-Base interactions energy: -361.189 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.697 local terms energy: -147.126895 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 2.334 (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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -503.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977429 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -147.932 Base-Backbone interact. energy: -2.146 local terms energy: -140.543393 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -471.098008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.098008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224558 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.021 local terms energy: -142.620774 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 1.127 (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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -447.031707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.031707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.680158 (E_RNA) where: Base-Base interactions energy: -313.910 where: short stacking energy: -130.160 Base-Backbone interact. energy: -1.385 local terms energy: -133.385439 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -450.295289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.295289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.737488 (E_RNA) where: Base-Base interactions energy: -309.776 where: short stacking energy: -116.025 Base-Backbone interact. energy: -1.413 local terms energy: -141.547827 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 2.442 (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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -591.491386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495756 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -168.487 Base-Backbone interact. energy: -1.273 local terms energy: -166.237977 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -563.918227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202349 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -165.460 Base-Backbone interact. energy: -1.438 local terms energy: -173.187485 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -550.296550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.484800 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.341 local terms energy: -152.755606 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -547.309140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577783 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.554 local terms energy: -148.680022 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -534.217399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.217399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210909 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -179.612 Base-Backbone interact. energy: -0.473 local terms energy: -164.153955 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 2.994 (S_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: 79 Temperature: 1.150000 Total energy: -502.707610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263656 (E_RNA) where: Base-Base interactions energy: -354.128 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.404 local terms energy: -150.731992 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -489.899662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.899662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.522146 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -143.854 Base-Backbone interact. energy: -2.168 local terms energy: -146.426669 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 4.622 (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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -487.844957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.844957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006949 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.553 local terms energy: -142.491997 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -458.937225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.055762 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.883 local terms energy: -124.850215 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -439.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.957596 (E_RNA) where: Base-Base interactions energy: -318.348 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.282 local terms energy: -122.326811 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -28.605 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -588.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216739 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -168.415 Base-Backbone interact. energy: -1.891 local terms energy: -161.472061 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -565.762507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433470 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.089 local terms energy: -165.354184 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -556.855732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.647628 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.268 local terms energy: -171.942435 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 2.792 (S_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: 80 Temperature: 1.050000 Total energy: -530.661531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.661531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.100911 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.138 local terms energy: -159.717712 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 2.439 (S_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: 80 Temperature: 1.100000 Total energy: -526.468200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273194 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -154.456 Base-Backbone interact. energy: 1.026 local terms energy: -157.569201 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 2.805 (S_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: 80 Temperature: 1.150000 Total energy: -537.097920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.097920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944307 (E_RNA) where: Base-Base interactions energy: -372.701 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.969 local terms energy: -164.274130 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -45.027 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -495.266941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.266941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458660 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -143.929 Base-Backbone interact. energy: -3.212 local terms energy: -143.146618 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.192 (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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -459.104006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.104006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.097384 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.337 local terms energy: -136.899337 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -462.654993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.654993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.325305 (E_RNA) where: Base-Base interactions energy: -328.352 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.853 local terms energy: -134.119905 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -31.154 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -452.780050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.780050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.371873 (E_RNA) where: Base-Base interactions energy: -329.126 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.742 local terms energy: -124.504666 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -593.447115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714000 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -166.914 Base-Backbone interact. energy: 0.277 local terms energy: -170.162598 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -42.307 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -571.066903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226923 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.965 local terms energy: -172.049461 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -564.733374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576805 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -168.609 Base-Backbone interact. energy: -2.905 local terms energy: -170.629741 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -545.258296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044649 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.146 local terms energy: -153.932386 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.178 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -525.587816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.587816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.239664 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.916 local terms energy: -138.814855 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -506.046267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.046267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.639686 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -137.950 Base-Backbone interact. energy: -1.473 local terms energy: -152.056840 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -509.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.613449 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.560 local terms energy: -148.536699 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -472.000777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.000777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830602 (E_RNA) where: Base-Base interactions energy: -350.226 where: short stacking energy: -140.963 Base-Backbone interact. energy: 2.389 local terms energy: -128.993196 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -451.457401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.457401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.982561 (E_RNA) where: Base-Base interactions energy: -320.304 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.956 local terms energy: -133.722925 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 3.525 (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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -495.162706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.162706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348351 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.317 local terms energy: -154.582439 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 1.186 (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: 82 Temperature: 0.900000 Total energy: -600.389401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089316 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -173.186 Base-Backbone interact. energy: -0.472 local terms energy: -173.025334 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -47.746 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -573.104692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004387 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.950 local terms energy: -170.405435 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 1.900 (S_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: 82 Temperature: 1.000000 Total energy: -564.646764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135790 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -179.893 Base-Backbone interact. energy: -0.236 local terms energy: -172.626659 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 1.489 (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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -545.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665410 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -163.278 Base-Backbone interact. energy: -1.200 local terms energy: -152.242240 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 2.024 (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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -506.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.964623 (E_RNA) where: Base-Base interactions energy: -369.070 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.609 local terms energy: -137.285252 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -35.584 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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -514.826499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.826499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.062661 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -151.289 Base-Backbone interact. energy: -1.469 local terms energy: -146.854542 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 3.236 (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: 82 Temperature: 1.200000 Total energy: -502.607878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516098 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.426 local terms energy: -144.288884 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 1.908 (S_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: 82 Temperature: 1.250000 Total energy: -498.105184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186338 (E_RNA) where: Base-Base interactions energy: -351.859 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.462 local terms energy: -146.864527 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 1.081 (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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -484.246881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.246881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.185379 (E_RNA) where: Base-Base interactions energy: -340.372 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.037 local terms energy: -145.776213 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. 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: -449.141894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.141894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.547273 (E_RNA) where: Base-Base interactions energy: -323.420 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.231 local terms energy: -125.895721 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -32.584 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -590.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114213 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -169.397 Base-Backbone interact. energy: 1.033 local terms energy: -173.460136 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -44.763 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -579.030083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312508 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -183.663 Base-Backbone interact. energy: -0.217 local terms energy: -178.557925 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 2.282 (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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -568.510957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226033 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -160.803 Base-Backbone interact. energy: -1.306 local terms energy: -173.643305 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.468 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -539.459647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.459647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.639110 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.389 local terms energy: -151.293472 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -504.151391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.151391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.260113 (E_RNA) where: Base-Base interactions energy: -348.471 where: short stacking energy: -151.373 Base-Backbone interact. energy: -0.116 local terms energy: -157.672509 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -495.031563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.031563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.345707 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -137.629 Base-Backbone interact. energy: 1.630 local terms energy: -140.750689 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -483.008661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.012363 (E_RNA) where: Base-Base interactions energy: -348.598 where: short stacking energy: -143.043 Base-Backbone interact. energy: 0.218 local terms energy: -135.632570 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -473.542242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766360 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -137.611 Base-Backbone interact. energy: -1.138 local terms energy: -141.999520 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 1.224 (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: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -469.692961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.692961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.578099 (E_RNA) where: Base-Base interactions energy: -322.860 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.582 local terms energy: -148.135880 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. 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: -446.579097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.223014 (E_RNA) where: Base-Base interactions energy: -325.367 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.672 local terms energy: -122.183532 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -599.144200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.144200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493508 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -172.874 Base-Backbone interact. energy: -1.138 local terms energy: -181.621461 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -47.664 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -572.182013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939050 (E_RNA) where: Base-Base interactions energy: -407.924 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.690 local terms energy: -165.325062 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -578.528806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258644 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -174.570 Base-Backbone interact. energy: -1.176 local terms energy: -162.417624 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -529.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.515247 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.870 local terms energy: -152.135524 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -510.842291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.842291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300969 (E_RNA) where: Base-Base interactions energy: -367.900 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.744 local terms energy: -142.656947 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -27.268 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -506.486244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.486244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.269333 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.437 local terms energy: -139.616459 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.783 (S_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: 84 Temperature: 1.200000 Total energy: -489.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.672665 (E_RNA) where: Base-Base interactions energy: -358.889 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.262 local terms energy: -136.521368 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -495.811497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.811497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868458 (E_RNA) where: Base-Base interactions energy: -349.490 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.553 local terms energy: -146.824903 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 1.057 (S_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: 84 Temperature: 1.300000 Total energy: -481.602173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.602173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.925822 (E_RNA) where: Base-Base interactions energy: -343.703 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.209 local terms energy: -140.013292 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -465.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.474467 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -139.559 Base-Backbone interact. energy: 1.951 local terms energy: -136.777497 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -596.557523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204786 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -180.056 Base-Backbone interact. energy: -0.392 local terms energy: -175.547035 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -49.510 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -582.394168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.439892 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.287 local terms energy: -165.213591 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 1.046 (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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -564.176580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610216 (E_RNA) where: Base-Base interactions energy: -398.049 where: short stacking energy: -172.906 Base-Backbone interact. energy: 3.344 local terms energy: -170.905021 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 1.434 (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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -527.696934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.160983 (E_RNA) where: Base-Base interactions energy: -361.125 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.691 local terms energy: -166.345003 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -42.371 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: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -528.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.148607 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -157.942 Base-Backbone interact. energy: -1.066 local terms energy: -148.981315 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -504.403063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.403063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.720395 (E_RNA) where: Base-Base interactions energy: -365.281 where: short stacking energy: -157.475 Base-Backbone interact. energy: -1.466 local terms energy: -138.973361 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -504.245404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.245404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953713 (E_RNA) where: Base-Base interactions energy: -353.136 where: short stacking energy: -145.044 Base-Backbone interact. energy: 0.463 local terms energy: -153.280984 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 1.708 (S_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: 85 Temperature: 1.250000 Total energy: -493.470485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066949 (E_RNA) where: Base-Base interactions energy: -347.812 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.744 local terms energy: -146.510709 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -477.274446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.274446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.900878 (E_RNA) where: Base-Base interactions energy: -335.295 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.462 local terms energy: -143.144383 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -444.805906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.805906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593143 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -129.711 Base-Backbone interact. energy: 0.879 local terms energy: -128.122559 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.787 (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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.991544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.991544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942370 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -164.471 Base-Backbone interact. energy: -1.261 local terms energy: -175.418024 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -575.226138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.226138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581316 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.029 local terms energy: -159.680585 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -560.341142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328308 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -163.045 Base-Backbone interact. energy: -1.407 local terms energy: -168.462748 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 1.987 (S_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: -523.010918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.010918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.342618 (E_RNA) where: Base-Base interactions energy: -370.592 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.402 local terms energy: -152.347871 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -39.451 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -529.796498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.946824 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.559 local terms energy: -156.429402 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -516.421774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.421774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.839744 (E_RNA) where: Base-Base interactions energy: -381.320 where: short stacking energy: -155.053 Base-Backbone interact. energy: -1.041 local terms energy: -135.478800 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 1.418 (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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -498.989910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.065633 (E_RNA) where: Base-Base interactions energy: -345.937 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.633 local terms energy: -153.495413 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -468.032493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316993 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.839 local terms energy: -150.947628 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -460.584931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.584931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.804940 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -137.994 Base-Backbone interact. energy: -1.146 local terms energy: -134.755184 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -472.721148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.603026 (E_RNA) where: Base-Base interactions energy: -346.088 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.581 local terms energy: -126.933973 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -585.762672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.963033 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -167.469 Base-Backbone interact. energy: -1.291 local terms energy: -172.181452 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 1.200 (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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -557.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590383 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -159.505 Base-Backbone interact. energy: -1.576 local terms energy: -162.904135 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -577.072177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214606 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.416 local terms energy: -165.705851 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -523.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.701393 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -158.406 Base-Backbone interact. energy: -1.187 local terms energy: -160.760089 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -522.111538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.111538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410470 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -144.298 Base-Backbone interact. energy: 0.082 local terms energy: -150.200357 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -505.814615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.814615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.254352 (E_RNA) where: Base-Base interactions energy: -367.182 where: short stacking energy: -146.703 Base-Backbone interact. energy: -1.649 local terms energy: -137.423084 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -40.171 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -499.381275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.381275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.451437 (E_RNA) where: Base-Base interactions energy: -369.865 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.331 local terms energy: -131.255855 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 2.070 (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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -475.836703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.836703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945399 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -142.903 Base-Backbone interact. energy: 3.737 local terms energy: -142.142673 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -39.880 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: 87 Temperature: 1.300000 Total energy: -478.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.777619 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -136.673 Base-Backbone interact. energy: -1.201 local terms energy: -137.189162 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -464.651392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.651392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.910090 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.077 local terms energy: -136.265944 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -592.288929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660461 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.163 local terms energy: -172.480974 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 1.372 (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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -560.510617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229465 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.458 local terms energy: -164.531378 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -579.317119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313420 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -160.817 Base-Backbone interact. energy: 0.021 local terms energy: -160.951831 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. 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: -524.512301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.512301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.812648 (E_RNA) where: Base-Base interactions energy: -365.444 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.326 local terms energy: -161.042740 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 2.300 (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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -511.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.212339 (E_RNA) where: Base-Base interactions energy: -373.364 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.445 local terms energy: -139.403080 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -505.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.732980 (E_RNA) where: Base-Base interactions energy: -368.954 where: short stacking energy: -147.722 Base-Backbone interact. energy: -2.224 local terms energy: -134.555261 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -34.983 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -482.596214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.813828 (E_RNA) where: Base-Base interactions energy: -343.006 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.928 local terms energy: -139.880403 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -460.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.880232 (E_RNA) where: Base-Base interactions energy: -329.258 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.320 local terms energy: -137.302139 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -467.746276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.746276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.325361 (E_RNA) where: Base-Base interactions energy: -330.402 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.725 local terms energy: -138.199011 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -484.067375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694393 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.632 local terms energy: -143.417580 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.573536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420837 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -176.752 Base-Backbone interact. energy: -0.433 local terms energy: -182.298604 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -580.186892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291828 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -159.247 Base-Backbone interact. energy: -2.493 local terms energy: -168.499710 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -44.028 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -565.251902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.251902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606612 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -170.990 Base-Backbone interact. energy: -1.367 local terms energy: -165.934556 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -521.380350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.313455 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -154.824 Base-Backbone interact. energy: -1.077 local terms energy: -149.299065 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -510.207925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.251366 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -144.766 Base-Backbone interact. energy: -1.117 local terms energy: -156.682978 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -504.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031750 (E_RNA) where: Base-Base interactions energy: -356.277 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.439 local terms energy: -149.316216 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -39.606 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -501.017405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.017405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310916 (E_RNA) where: Base-Base interactions energy: -363.889 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.709 local terms energy: -137.712317 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -35.818 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -464.503911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.503911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.751270 (E_RNA) where: Base-Base interactions energy: -342.354 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.659 local terms energy: -121.738591 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -458.717927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.717927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.852841 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -135.396 Base-Backbone interact. energy: -2.060 local terms energy: -131.882621 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 1.135 (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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -452.064469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.064469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.942674 (E_RNA) where: Base-Base interactions energy: -321.955 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.314 local terms energy: -130.673697 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.072528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263221 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.687 local terms energy: -178.417888 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 3.191 (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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -584.160115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223335 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.961 local terms energy: -162.941453 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -44.123 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.999430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972183 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.522 local terms energy: -163.332497 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -527.775718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889694 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.200 local terms energy: -157.782996 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -38.691 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -529.636647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.131234 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -161.935 Base-Backbone interact. energy: -1.746 local terms energy: -146.500862 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -492.732381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.732381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.389943 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -141.869 Base-Backbone interact. energy: -1.918 local terms energy: -146.686545 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -484.816805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.816805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.937023 (E_RNA) where: Base-Base interactions energy: -346.923 where: short stacking energy: -143.958 Base-Backbone interact. energy: -1.097 local terms energy: -136.917236 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -31.682 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -472.092105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.535262 (E_RNA) where: Base-Base interactions energy: -345.174 where: short stacking energy: -139.902 Base-Backbone interact. energy: 0.492 local terms energy: -128.852935 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -481.595149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.595149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.871823 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.104 local terms energy: -138.168930 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -37.423 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.576913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.576913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362522 (E_RNA) where: Base-Base interactions energy: -322.013 where: short stacking energy: -132.095 Base-Backbone interact. energy: 2.248 local terms energy: -122.597913 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -23.531 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: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -600.059783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.297333 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -174.574 Base-Backbone interact. energy: 1.874 local terms energy: -168.855314 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 2.238 (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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -575.934520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329807 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.855 local terms energy: -169.570846 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -42.147 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: 91 Temperature: 1.000000 Total energy: -568.301939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520943 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.996 local terms energy: -165.889495 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -528.078136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.368118 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -154.700 Base-Backbone interact. energy: 0.906 local terms energy: -162.474985 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -514.630976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.630976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.882097 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -143.236 Base-Backbone interact. energy: -1.722 local terms energy: -139.362161 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -504.977437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574376 (E_RNA) where: Base-Base interactions energy: -363.610 where: short stacking energy: -151.545 Base-Backbone interact. energy: -1.559 local terms energy: -140.404973 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -37.646 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -496.898075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.898075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113587 (E_RNA) where: Base-Base interactions energy: -356.175 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.540 local terms energy: -141.398889 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -490.403844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.505424 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.782 local terms energy: -140.340752 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 2.102 (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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -466.190678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.190678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.452555 (E_RNA) where: Base-Base interactions energy: -341.518 where: short stacking energy: -133.426 Base-Backbone interact. energy: 4.616 local terms energy: -129.550425 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -437.493602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.493602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.711168 (E_RNA) where: Base-Base interactions energy: -307.023 where: short stacking energy: -116.221 Base-Backbone interact. energy: -1.480 local terms energy: -130.208402 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.991632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.852533 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.603 local terms energy: -177.267538 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -572.239850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583267 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.014 local terms energy: -173.456341 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -44.543 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -563.091724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816348 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.057 local terms energy: -168.810323 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -549.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663638 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.493 local terms energy: -159.278641 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -513.923776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.923776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332014 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.612 local terms energy: -150.457192 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -509.938145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.600742 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.165 local terms energy: -137.052420 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.670 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -495.562519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.769035 (E_RNA) where: Base-Base interactions energy: -359.084 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.705 local terms energy: -138.979338 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 3.207 (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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -480.970858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.970858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.917599 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.220 local terms energy: -140.012964 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -461.922481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.922481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.490845 (E_RNA) where: Base-Base interactions energy: -329.141 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.465 local terms energy: -132.884938 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -30.587 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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -471.650125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.650125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.946560 (E_RNA) where: Base-Base interactions energy: -340.338 where: short stacking energy: -149.788 Base-Backbone interact. energy: 1.135 local terms energy: -133.742882 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -591.275606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051151 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.527 local terms energy: -165.238862 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -572.905621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201352 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -169.069 Base-Backbone interact. energy: -1.210 local terms energy: -167.206771 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -43.153 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -576.366806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.366806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631774 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.446 local terms energy: -156.831589 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -44.653 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -534.637285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.637285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094555 (E_RNA) where: Base-Base interactions energy: -368.810 where: short stacking energy: -168.364 Base-Backbone interact. energy: -1.060 local terms energy: -165.224628 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -531.979586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.979586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640626 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.690 local terms energy: -142.595943 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -502.353668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.748270 (E_RNA) where: Base-Base interactions energy: -345.215 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.087 local terms energy: -157.445854 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -496.461403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776781 (E_RNA) where: Base-Base interactions energy: -347.346 where: short stacking energy: -131.694 Base-Backbone interact. energy: -2.025 local terms energy: -148.405911 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -484.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.430316 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.668 local terms energy: -143.874881 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -466.124745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541280 (E_RNA) where: Base-Base interactions energy: -332.141 where: short stacking energy: -136.115 Base-Backbone interact. energy: -0.756 local terms energy: -133.644265 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -30.901 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -429.375821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.375821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.318003 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.129 local terms energy: -111.162689 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -583.921508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162865 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -170.040 Base-Backbone interact. energy: -1.133 local terms energy: -156.164446 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -549.255970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064219 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.437 local terms energy: -152.623904 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -37.498 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -551.175300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118965 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -165.498 Base-Backbone interact. energy: -1.841 local terms energy: -161.571361 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -545.878258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326636 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -161.957 Base-Backbone interact. energy: -1.607 local terms energy: -147.320869 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -39.967 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -521.218264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.002507 (E_RNA) where: Base-Base interactions energy: -386.276 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.866 local terms energy: -136.859690 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -511.416203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612880 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -149.064 Base-Backbone interact. energy: -1.024 local terms energy: -145.992509 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -485.916348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.916348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337720 (E_RNA) where: Base-Base interactions energy: -347.747 where: short stacking energy: -149.098 Base-Backbone interact. energy: 1.267 local terms energy: -139.857431 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -488.386139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.386139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.526197 (E_RNA) where: Base-Base interactions energy: -350.583 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.142 local terms energy: -139.800885 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.140 (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: 94 Temperature: 1.300000 Total energy: -454.463667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.463667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.597175 (E_RNA) where: Base-Base interactions energy: -335.325 where: short stacking energy: -140.099 Base-Backbone interact. energy: 1.061 local terms energy: -122.332500 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -443.107987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.806931 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.783 local terms energy: -129.415798 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -590.270724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036868 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -170.135 Base-Backbone interact. energy: -1.676 local terms energy: -164.884258 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -562.174169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402979 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.439 local terms energy: -173.511348 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 2.229 (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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -544.732236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.170424 (E_RNA) where: Base-Base interactions energy: -377.990 where: short stacking energy: -161.935 Base-Backbone interact. energy: -1.268 local terms energy: -165.912321 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -544.075722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.413339 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.382 local terms energy: -146.055195 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -35.365 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -540.206334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.206334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525539 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.286 local terms energy: -162.134069 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 2.319 (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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -514.628977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789983 (E_RNA) where: Base-Base interactions energy: -366.600 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.773 local terms energy: -148.417320 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -494.183087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.183087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861613 (E_RNA) where: Base-Base interactions energy: -353.238 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.336 local terms energy: -142.287925 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -487.656576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.656576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696442 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -144.479 Base-Backbone interact. energy: 0.374 local terms energy: -143.982733 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 2.040 (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: 95 Temperature: 1.300000 Total energy: -454.054495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.054495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.547395 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -132.428 Base-Backbone interact. energy: 0.398 local terms energy: -121.356529 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -29.059 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -456.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.952458 (E_RNA) where: Base-Base interactions energy: -320.182 where: short stacking energy: -120.012 Base-Backbone interact. energy: 0.649 local terms energy: -139.420106 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -593.612483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735896 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.049 local terms energy: -174.192043 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 3.123 (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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -570.383212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254487 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -182.519 Base-Backbone interact. energy: 1.433 local terms energy: -176.036740 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -533.245872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372470 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.400 local terms energy: -155.716944 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 2.127 (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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -508.473865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.618277 (E_RNA) where: Base-Base interactions energy: -357.322 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.278 local terms energy: -152.017958 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 1.144 (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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -533.916405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.916405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548358 (E_RNA) where: Base-Base interactions energy: -384.660 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.102 local terms energy: -150.786459 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 1.632 (S_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: 96 Temperature: 1.150000 Total energy: -501.702302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192016 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.212 local terms energy: -139.488214 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 2.490 (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: 96 Temperature: 1.200000 Total energy: -487.677609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966189 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -130.792 Base-Backbone interact. energy: -1.693 local terms energy: -129.479244 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -487.561687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.561687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.272366 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.069 local terms energy: -139.257520 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -41.429 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -466.183738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.183738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.302504 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.623 local terms energy: -126.142218 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -461.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.218189 (E_RNA) where: Base-Base interactions energy: -341.442 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.349 local terms energy: -120.427630 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -590.670754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251852 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.461 local terms energy: -165.314592 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -562.152900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498024 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -182.842 Base-Backbone interact. energy: -2.499 local terms energy: -170.115662 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -528.324527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.510920 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.715 local terms energy: -147.883122 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -556.069645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754875 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.528 local terms energy: -155.834622 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -519.114542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.114542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.209496 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.091 local terms energy: -141.755875 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.095 (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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -515.334945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.334945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195058 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -147.565 Base-Backbone interact. energy: -0.459 local terms energy: -148.056383 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -508.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507297 (E_RNA) where: Base-Base interactions energy: -352.451 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.002 local terms energy: -160.054014 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -486.140822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508392 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.577 local terms energy: -153.500755 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 2.368 (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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -459.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.458885 (E_RNA) where: Base-Base interactions energy: -325.184 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.389 local terms energy: -135.885587 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -489.666217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.666217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339972 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -133.280 Base-Backbone interact. energy: -1.164 local terms energy: -139.935714 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -36.370 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -595.350532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598964 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.706 local terms energy: -167.647004 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -563.169171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.169171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203576 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.454 local terms energy: -166.389609 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -524.152656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.152656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545593 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.531 local terms energy: -149.717793 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -35.543 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -557.777680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935635 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -181.074 Base-Backbone interact. energy: -0.988 local terms energy: -162.736168 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 3.158 (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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -526.460065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.460065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743242 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -161.436 Base-Backbone interact. energy: -1.426 local terms energy: -150.848198 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 2.283 (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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -504.309804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.309804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.735934 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -142.343 Base-Backbone interact. energy: -1.225 local terms energy: -143.820730 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -39.186 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -495.623304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.039374 (E_RNA) where: Base-Base interactions energy: -359.121 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.418 local terms energy: -136.499704 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -41.914 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: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -462.994965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.575008 (E_RNA) where: Base-Base interactions energy: -335.350 where: short stacking energy: -137.881 Base-Backbone interact. energy: -1.530 local terms energy: -127.695242 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.580 (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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -473.570161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.570161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344356 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -142.572 Base-Backbone interact. energy: 1.142 local terms energy: -135.778138 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 1.774 (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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -443.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.097282 (E_RNA) where: Base-Base interactions energy: -311.672 where: short stacking energy: -120.188 Base-Backbone interact. energy: -1.557 local terms energy: -131.868494 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -593.556767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787706 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.362 local terms energy: -178.614977 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 2.231 (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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -552.774883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.637753 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.903 local terms energy: -143.131135 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. 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: -535.442138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.442138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675348 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -159.397 Base-Backbone interact. energy: -1.861 local terms energy: -161.040966 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 1.233 (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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -552.581641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.830764 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.082 local terms energy: -160.410011 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 2.249 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -518.646688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.646688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236446 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.318 local terms energy: -164.253391 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -519.633996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.633996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.713066 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -136.802 Base-Backbone interact. energy: -1.040 local terms energy: -149.706860 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -36.417 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -467.344798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.100568 (E_RNA) where: Base-Base interactions energy: -331.374 where: short stacking energy: -131.634 Base-Backbone interact. energy: -1.019 local terms energy: -135.706849 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -481.203818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.203818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.493196 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.476 local terms energy: -145.454768 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -474.595311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.595311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626832 (E_RNA) where: Base-Base interactions energy: -340.736 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.383 local terms energy: -135.508346 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -449.470704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.470704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.569451 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.149 local terms energy: -114.462575 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -21.091 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -566.757966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093752 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -173.164 Base-Backbone interact. energy: -1.220 local terms energy: -162.395529 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -592.264458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773798 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -176.182 Base-Backbone interact. energy: -1.031 local terms energy: -171.546426 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -556.825577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.825577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753651 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -170.138 Base-Backbone interact. energy: -1.746 local terms energy: -165.795540 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. 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: -567.177179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467663 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.947 local terms energy: -162.622648 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -504.164908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548993 (E_RNA) where: Base-Base interactions energy: -346.251 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.451 local terms energy: -157.846965 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.163965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.163965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.668582 (E_RNA) where: Base-Base interactions energy: -363.148 where: short stacking energy: -162.757 Base-Backbone interact. energy: -1.009 local terms energy: -149.511545 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -466.602460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.602460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219555 (E_RNA) where: Base-Base interactions energy: -323.565 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.962 local terms energy: -143.692396 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -469.024374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.024374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.312671 (E_RNA) where: Base-Base interactions energy: -330.082 where: short stacking energy: -127.887 Base-Backbone interact. energy: 0.022 local terms energy: -140.252030 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -459.762017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.949610 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.346 local terms energy: -132.623740 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 2.188 (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: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -458.935275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.935275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.320673 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -130.250 Base-Backbone interact. energy: -1.042 local terms energy: -132.644109 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -546.680005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.988352 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.433 local terms energy: -142.551261 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -557.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997892 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.629 local terms energy: -161.595949 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -564.995176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493358 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -166.815 Base-Backbone interact. energy: -1.948 local terms energy: -166.241441 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 3.498 (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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -561.044587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239635 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.916 local terms energy: -166.222307 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.670 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: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -520.483383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.483383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411119 (E_RNA) where: Base-Base interactions energy: -355.083 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.029 local terms energy: -168.299215 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -516.678931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.436835 (E_RNA) where: Base-Base interactions energy: -363.640 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.949 local terms energy: -155.847665 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 3.758 (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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -476.717846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.717846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.669046 (E_RNA) where: Base-Base interactions energy: -333.783 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.407 local terms energy: -143.479714 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -476.180399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.180399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.931928 (E_RNA) where: Base-Base interactions energy: -341.022 where: short stacking energy: -128.414 Base-Backbone interact. energy: 0.930 local terms energy: -137.839690 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -477.644369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.644369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.737496 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.379 local terms energy: -140.837625 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 2.093 (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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -453.912942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.912942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.736350 (E_RNA) where: Base-Base interactions energy: -320.602 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.125 local terms energy: -134.009564 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -564.361374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.590556 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.761 local terms energy: -167.271794 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -37.116 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -563.799524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056988 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -169.555 Base-Backbone interact. energy: -1.102 local terms energy: -161.148148 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -565.118509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793728 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.375 local terms energy: -151.585246 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -564.926155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210993 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -168.919 Base-Backbone interact. energy: 0.120 local terms energy: -166.360969 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -39.009 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -517.449209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.863749 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -150.829 Base-Backbone interact. energy: 0.506 local terms energy: -153.393489 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 1.415 (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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -513.394145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742024 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.579 local terms energy: -161.133625 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 1.348 (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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -493.309821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.309821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395825 (E_RNA) where: Base-Base interactions energy: -345.249 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.219 local terms energy: -148.927070 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.086 (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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -484.513052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.513052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.105333 (E_RNA) where: Base-Base interactions energy: -347.524 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.672 local terms energy: -136.909656 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -36.307 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -458.033876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.033876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.260229 (E_RNA) where: Base-Base interactions energy: -316.390 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.475 local terms energy: -143.395836 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 2.226 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -432.000463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.000463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.654234 (E_RNA) where: Base-Base interactions energy: -323.627 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.304 local terms energy: -108.723891 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -566.029307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253282 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -170.735 Base-Backbone interact. energy: 0.384 local terms energy: -167.134137 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -572.836423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744544 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -167.094 Base-Backbone interact. energy: -2.272 local terms energy: -155.110606 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -38.639 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -562.699707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.699707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550597 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -166.824 Base-Backbone interact. energy: -1.068 local terms energy: -161.317086 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -544.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.280573 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.025 local terms energy: -161.049655 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -45.487 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: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -512.911824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.911824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192859 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.828 local terms energy: -142.189252 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 1.281 (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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -487.072388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.072388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.025890 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.118 local terms energy: -145.759495 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -507.171657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867134 (E_RNA) where: Base-Base interactions energy: -357.250 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.077 local terms energy: -152.539859 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -478.358898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.358898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.648621 (E_RNA) where: Base-Base interactions energy: -342.622 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.175 local terms energy: -136.852137 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -462.953050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305670 (E_RNA) where: Base-Base interactions energy: -331.938 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.235 local terms energy: -131.131801 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.673 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -450.364723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.364723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.673262 (E_RNA) where: Base-Base interactions energy: -306.014 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.594 local terms energy: -148.065871 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 4.309 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -564.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339939 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -168.575 Base-Backbone interact. energy: -1.633 local terms energy: -159.838749 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.530 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -572.042985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955272 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -158.289 Base-Backbone interact. energy: 0.621 local terms energy: -158.238512 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -569.922880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086579 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -176.263 Base-Backbone interact. energy: -0.498 local terms energy: -149.254313 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -43.244 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -539.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465480 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.190 local terms energy: -146.213719 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -502.005076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.220584 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -146.563 Base-Backbone interact. energy: 1.680 local terms energy: -154.358859 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -493.510652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490474 (E_RNA) where: Base-Base interactions energy: -352.739 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.041 local terms energy: -142.710170 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 1.980 (S_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: 104 Temperature: 1.200000 Total energy: -495.330590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.034567 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.261 local terms energy: -149.478296 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.140 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -476.942948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.942948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.572648 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.998 local terms energy: -131.613083 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -454.369583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.369583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314734 (E_RNA) where: Base-Base interactions energy: -325.754 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.434 local terms energy: -129.127094 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -461.918854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.918854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.013086 (E_RNA) where: Base-Base interactions energy: -314.576 where: short stacking energy: -140.120 Base-Backbone interact. energy: -0.654 local terms energy: -149.782982 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 3.094 (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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -558.019981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.474869 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -179.193 Base-Backbone interact. energy: -1.433 local terms energy: -151.393707 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -38.023 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -562.648013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.648013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198101 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.489 local terms energy: -149.046535 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. 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: -586.448177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782872 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -169.868 Base-Backbone interact. energy: -1.048 local terms energy: -165.809400 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -560.068706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939684 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.391 local terms energy: -148.901940 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -532.685418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621869 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.074 local terms energy: -155.388112 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 1.936 (S_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: 105 Temperature: 1.150000 Total energy: -504.992409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.992409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467431 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -140.214 Base-Backbone interact. energy: -2.133 local terms energy: -144.583467 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -39.120 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -483.632347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.632347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.962320 (E_RNA) where: Base-Base interactions energy: -343.851 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.354 local terms energy: -140.757579 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -479.564421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.564421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.003719 (E_RNA) where: Base-Base interactions energy: -340.321 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.318 local terms energy: -141.364160 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -441.683651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.683651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.302412 (E_RNA) where: Base-Base interactions energy: -308.683 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.240 local terms energy: -136.379465 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -477.829768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.829768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.508230 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.512 local terms energy: -139.603829 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -590.805513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.805513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961772 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -165.155 Base-Backbone interact. energy: 0.915 local terms energy: -162.162316 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -556.114147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495046 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.127 local terms energy: -169.417099 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. 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: -570.024843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762963 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.485 local terms energy: -157.166781 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -553.052388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636574 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.797 local terms energy: -157.080179 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -549.891334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.211652 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -167.659 Base-Backbone interact. energy: -1.565 local terms energy: -149.437313 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 1.320 (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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -499.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.986034 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.761 local terms energy: -142.093678 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.244 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -486.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.643049 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -150.278 Base-Backbone interact. energy: 0.307 local terms energy: -146.002078 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -472.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.984872 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -134.813 Base-Backbone interact. energy: -1.384 local terms energy: -129.422512 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -469.754922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.754922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.639123 (E_RNA) where: Base-Base interactions energy: -340.467 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.818 local terms energy: -130.354089 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -429.342268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.342268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.896851 (E_RNA) where: Base-Base interactions energy: -293.636 where: short stacking energy: -108.823 Base-Backbone interact. energy: -2.929 local terms energy: -134.331662 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 1.555 (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: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.773615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.773615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.336670 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -172.284 Base-Backbone interact. energy: -1.025 local terms energy: -156.227025 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -37.093 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -570.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086614 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.614 local terms energy: -166.412749 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -42.023 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -539.835412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.986249 (E_RNA) where: Base-Base interactions energy: -387.423 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.650 local terms energy: -153.913064 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -539.722019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.977964 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.831 local terms energy: -134.776664 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.297 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -534.075837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.075837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761237 (E_RNA) where: Base-Base interactions energy: -386.253 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.957 local terms energy: -148.551818 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -499.354731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.354731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.834242 (E_RNA) where: Base-Base interactions energy: -354.809 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.143 local terms energy: -145.882542 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 1.480 (S_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: 107 Temperature: 1.200000 Total energy: -502.283384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834407 (E_RNA) where: Base-Base interactions energy: -353.337 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.406 local terms energy: -149.091224 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -494.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214771 (E_RNA) where: Base-Base interactions energy: -357.372 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.315 local terms energy: -138.527556 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -459.768498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.105812 (E_RNA) where: Base-Base interactions energy: -333.731 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.716 local terms energy: -126.658868 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 1.337 (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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -450.758202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.999432 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.572 local terms energy: -128.603904 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 1.241 (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: 108 Temperature: 0.900000 Total energy: -586.342267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482024 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -163.484 Base-Backbone interact. energy: -1.059 local terms energy: -162.506680 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -38.499 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: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -575.898798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307185 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.205 local terms energy: -149.008789 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 1.408 (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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -564.773556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155124 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.501 local terms energy: -164.420287 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -535.792244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065102 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.155 local terms energy: -166.302470 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 2.273 (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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -512.478464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.478464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174489 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.786 local terms energy: -146.139611 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -42.371 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -521.110157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.110157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.619279 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.306 local terms energy: -147.826950 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -498.481743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990896 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.888 local terms energy: -144.656074 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 1.509 (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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -487.076893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.076893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881716 (E_RNA) where: Base-Base interactions energy: -346.999 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.365 local terms energy: -144.517189 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -482.319487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353639 (E_RNA) where: Base-Base interactions energy: -338.246 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.896 local terms energy: -144.212155 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -468.834883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.355111 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -131.877 Base-Backbone interact. energy: 0.111 local terms energy: -139.230474 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -33.065 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: 109 Temperature: 0.900000 Total energy: -577.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856764 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.942 local terms energy: -158.683772 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.632 (S_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: 109 Temperature: 0.950000 Total energy: -563.656088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278512 (E_RNA) where: Base-Base interactions energy: -397.507 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.094 local terms energy: -167.677969 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -571.658631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039213 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.398 local terms energy: -156.915560 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 1.381 (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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -524.543594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.985028 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -155.062 Base-Backbone interact. energy: 0.109 local terms energy: -158.905133 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -520.767333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.767333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882692 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.645 local terms energy: -141.175375 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -510.392170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942332 (E_RNA) where: Base-Base interactions energy: -364.870 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.154 local terms energy: -148.226281 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 2.550 (S_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: 109 Temperature: 1.200000 Total energy: -494.955004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.513413 (E_RNA) where: Base-Base interactions energy: -340.582 where: short stacking energy: -131.902 Base-Backbone interact. energy: -1.116 local terms energy: -154.815592 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -496.349307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.349307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149904 (E_RNA) where: Base-Base interactions energy: -356.341 where: short stacking energy: -139.193 Base-Backbone interact. energy: -1.095 local terms energy: -141.713467 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -484.807899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.807899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610527 (E_RNA) where: Base-Base interactions energy: -355.603 where: short stacking energy: -143.124 Base-Backbone interact. energy: 0.209 local terms energy: -130.216255 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -470.350925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.407400 (E_RNA) where: Base-Base interactions energy: -332.055 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.165 local terms energy: -140.186798 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -573.232914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.232914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286834 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -167.928 Base-Backbone interact. energy: 2.127 local terms energy: -160.688718 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 5.054 (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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -581.274161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600735 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.554 local terms energy: -162.018739 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -43.505 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -573.878771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667953 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -168.258 Base-Backbone interact. energy: -1.514 local terms energy: -159.734679 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 2.789 (S_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: 110 Temperature: 1.050000 Total energy: -523.886777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.886777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942836 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -157.819 Base-Backbone interact. energy: -1.382 local terms energy: -148.353776 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 1.056 (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: 110 Temperature: 1.100000 Total energy: -502.607454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.550745 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -152.768 Base-Backbone interact. energy: -1.069 local terms energy: -140.968871 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.943 (S_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: 110 Temperature: 1.150000 Total energy: -516.191302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.751704 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.449 local terms energy: -154.473369 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 1.560 (S_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: 110 Temperature: 1.200000 Total energy: -507.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234064 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -154.858 Base-Backbone interact. energy: -1.046 local terms energy: -143.617606 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 1.642 (S_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: 110 Temperature: 1.250000 Total energy: -495.685069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.685069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.945040 (E_RNA) where: Base-Base interactions energy: -356.871 where: short stacking energy: -159.209 Base-Backbone interact. energy: -2.019 local terms energy: -138.055422 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -444.218681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.796353 (E_RNA) where: Base-Base interactions energy: -320.504 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.144 local terms energy: -128.148455 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 4.578 (S_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: 110 Temperature: 1.350000 Total energy: -436.576140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.576140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.260972 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -121.707 Base-Backbone interact. energy: -0.251 local terms energy: -128.537419 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -578.303049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.125820 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -179.466 Base-Backbone interact. energy: 0.627 local terms energy: -161.147061 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -588.440363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.490893 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -165.365 Base-Backbone interact. energy: -1.672 local terms energy: -169.243312 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -43.194 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -570.256005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673230 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -165.766 Base-Backbone interact. energy: -1.268 local terms energy: -152.852665 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -536.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996263 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.347 local terms energy: -163.158178 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -510.510264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.187611 (E_RNA) where: Base-Base interactions energy: -357.950 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.300 local terms energy: -152.937175 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -513.104569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.104569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.722877 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.021 local terms energy: -144.396152 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 2.618 (S_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: 111 Temperature: 1.200000 Total energy: -497.810876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.810876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.570212 (E_RNA) where: Base-Base interactions energy: -344.043 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.350 local terms energy: -154.176847 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -471.934867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.934867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.251638 (E_RNA) where: Base-Base interactions energy: -330.898 where: short stacking energy: -160.902 Base-Backbone interact. energy: 0.308 local terms energy: -142.661554 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -455.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722060 (E_RNA) where: Base-Base interactions energy: -329.581 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.472 local terms energy: -127.669165 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.041 (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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -453.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573834 (E_RNA) where: Base-Base interactions energy: -330.064 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.396 local terms energy: -123.113476 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -30.256 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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -584.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053274 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.781 local terms energy: -172.418986 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. 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: -575.409318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287162 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -163.912 Base-Backbone interact. energy: -1.584 local terms energy: -165.853777 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -557.286883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533733 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.558 local terms energy: -164.305277 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -526.893864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.144701 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.155 local terms energy: -148.587864 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -505.892717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.892717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300666 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -152.704 Base-Backbone interact. energy: 0.141 local terms energy: -149.932388 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -506.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123480 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.028 local terms energy: -144.826922 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -39.424 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -491.449133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.449133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836783 (E_RNA) where: Base-Base interactions energy: -345.576 where: short stacking energy: -143.736 Base-Backbone interact. energy: -1.295 local terms energy: -148.965520 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 4.388 (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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -465.713835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.713835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759136 (E_RNA) where: Base-Base interactions energy: -326.457 where: short stacking energy: -133.341 Base-Backbone interact. energy: 0.613 local terms energy: -141.914959 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -459.650823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.650823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.856129 (E_RNA) where: Base-Base interactions energy: -331.541 where: short stacking energy: -128.813 Base-Backbone interact. energy: -1.350 local terms energy: -126.964601 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -32.406 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: 112 Temperature: 1.350000 Total energy: -451.371803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.371803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.191127 (E_RNA) where: Base-Base interactions energy: -340.317 where: short stacking energy: -139.987 Base-Backbone interact. energy: 1.040 local terms energy: -113.913830 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -575.302463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404782 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.382 local terms energy: -158.896999 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 3.102 (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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -573.857990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245186 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.362 local terms energy: -156.048633 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -570.793848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662641 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -162.394 Base-Backbone interact. energy: -1.288 local terms energy: -168.452248 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -540.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645725 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -167.162 Base-Backbone interact. energy: -1.349 local terms energy: -157.138502 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -515.777721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.020792 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -156.902 Base-Backbone interact. energy: -1.185 local terms energy: -145.492597 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -520.453409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331512 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -147.155 Base-Backbone interact. energy: 2.912 local terms energy: -163.074048 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.878 (S_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: 113 Temperature: 1.200000 Total energy: -484.163951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080603 (E_RNA) where: Base-Base interactions energy: -352.830 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.206 local terms energy: -134.044569 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.917 (S_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: 113 Temperature: 1.250000 Total energy: -477.628965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.628965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.858922 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -144.760 Base-Backbone interact. energy: -1.191 local terms energy: -122.766825 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -469.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.375267 (E_RNA) where: Base-Base interactions energy: -338.977 where: short stacking energy: -134.120 Base-Backbone interact. energy: 0.324 local terms energy: -133.721723 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 2.869 (S_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: 113 Temperature: 1.350000 Total energy: -448.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.724365 (E_RNA) where: Base-Base interactions energy: -325.678 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.993 local terms energy: -124.054150 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -584.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630744 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.491 local terms energy: -161.570353 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -569.920334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845473 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -160.201 Base-Backbone interact. energy: -1.637 local terms energy: -167.853571 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -577.317202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309777 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.304 local terms energy: -161.891331 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.436 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -534.831301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481930 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.515 local terms energy: -169.433688 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 2.651 (S_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: 114 Temperature: 1.100000 Total energy: -545.493226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376523 (E_RNA) where: Base-Base interactions energy: -376.468 where: short stacking energy: -139.908 Base-Backbone interact. energy: -0.595 local terms energy: -169.314085 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -521.132909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.132909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.597582 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.416 local terms energy: -151.849622 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.465 (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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -493.254947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.453653 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.442 local terms energy: -138.940590 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -465.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.924046 (E_RNA) where: Base-Base interactions energy: -329.295 where: short stacking energy: -140.334 Base-Backbone interact. energy: 0.398 local terms energy: -139.027205 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -472.254264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.254264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.638231 (E_RNA) where: Base-Base interactions energy: -337.283 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.386 local terms energy: -135.969471 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 1.384 (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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -466.218548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.218548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.477080 (E_RNA) where: Base-Base interactions energy: -326.718 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.440 local terms energy: -143.318428 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -578.218992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110876 (E_RNA) where: Base-Base interactions energy: -415.256 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.755 local terms energy: -164.099845 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 1.892 (S_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: 115 Temperature: 0.950000 Total energy: -566.647779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577307 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -166.529 Base-Backbone interact. energy: -1.699 local terms energy: -155.024854 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -578.541521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705493 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.369 local terms energy: -171.274536 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -44.223 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -550.247467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.620318 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.973 local terms energy: -154.057978 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -521.019416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.776741 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.056 local terms energy: -152.982641 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -42.655 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -518.302992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183170 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.348 local terms energy: -139.498957 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -483.983412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.983412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.152590 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.427 local terms energy: -128.903387 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -36.455 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -482.592203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.592203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.005714 (E_RNA) where: Base-Base interactions energy: -336.692 where: short stacking energy: -132.319 Base-Backbone interact. energy: -1.188 local terms energy: -146.125507 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -460.972181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.972181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.885972 (E_RNA) where: Base-Base interactions energy: -314.588 where: short stacking energy: -135.806 Base-Backbone interact. energy: -1.273 local terms energy: -147.024878 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -455.293277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.293277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.833385 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.364 local terms energy: -131.563190 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -33.328 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: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -593.160706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199026 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.173 local terms energy: -172.550486 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 2.038 (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: 116 Temperature: 0.950000 Total energy: -580.531589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991919 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.738 local terms energy: -171.138626 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -577.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604825 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -177.646 Base-Backbone interact. energy: -0.429 local terms energy: -163.949008 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -557.161298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979485 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.611 local terms energy: -167.142852 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.818 (S_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: 116 Temperature: 1.100000 Total energy: -537.153874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.153874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778323 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.589 local terms energy: -154.343094 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 1.624 (S_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: 116 Temperature: 1.150000 Total energy: -520.145106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.778390 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.538 local terms energy: -144.328353 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 2.633 (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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -500.122939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.122939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.099253 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -155.235 Base-Backbone interact. energy: -1.407 local terms energy: -138.414303 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.976 (S_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: 116 Temperature: 1.250000 Total energy: -464.779006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.779006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458325 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.412 local terms energy: -128.479077 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.277 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -453.810900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.810900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.145012 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -128.726 Base-Backbone interact. energy: -0.914 local terms energy: -121.737985 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -438.604608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.604608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.773219 (E_RNA) where: Base-Base interactions energy: -314.804 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.177 local terms energy: -124.791711 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.169 (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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -590.831967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271525 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.673 local terms energy: -159.832925 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -578.006571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646550 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -168.840 Base-Backbone interact. energy: 0.163 local terms energy: -160.658210 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -41.494 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -573.224198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478491 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.659 local terms energy: -161.054861 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 2.254 (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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -564.195925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563713 (E_RNA) where: Base-Base interactions energy: -401.906 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.399 local terms energy: -163.259186 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 1.368 (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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -533.348633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.108467 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.125 local terms energy: -157.322845 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 1.760 (S_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: 117 Temperature: 1.150000 Total energy: -540.527666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.191846 (E_RNA) where: Base-Base interactions energy: -377.022 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.005 local terms energy: -166.164425 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -497.481218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.481218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.239080 (E_RNA) where: Base-Base interactions energy: -362.388 where: short stacking energy: -146.158 Base-Backbone interact. energy: -1.343 local terms energy: -134.508437 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -41.418 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020274 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.398 local terms energy: -126.594568 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 2.048 (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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -458.130068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.130068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.569623 (E_RNA) where: Base-Base interactions energy: -318.779 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.241 local terms energy: -139.550374 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.331 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -470.299020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.316848 (E_RNA) where: Base-Base interactions energy: -336.910 where: short stacking energy: -138.078 Base-Backbone interact. energy: 0.450 local terms energy: -134.856927 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -599.564198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234173 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -172.501 Base-Backbone interact. energy: -1.411 local terms energy: -174.983373 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -580.180829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777912 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -166.441 Base-Backbone interact. energy: -1.433 local terms energy: -156.130871 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -553.139643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.139643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.808831 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.095 local terms energy: -170.609089 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -564.123898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882762 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -161.468 Base-Backbone interact. energy: 0.668 local terms energy: -155.490525 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. 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: -521.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538156 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.922 local terms energy: -150.305324 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -508.612664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.274563 (E_RNA) where: Base-Base interactions energy: -350.821 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.030 local terms energy: -160.423874 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.968830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.968830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752242 (E_RNA) where: Base-Base interactions energy: -348.996 where: short stacking energy: -135.885 Base-Backbone interact. energy: 0.183 local terms energy: -150.939235 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -485.051432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.051432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.780412 (E_RNA) where: Base-Base interactions energy: -347.464 where: short stacking energy: -132.878 Base-Backbone interact. energy: 1.442 local terms energy: -140.758018 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 1.729 (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: 118 Temperature: 1.300000 Total energy: -472.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156575 (E_RNA) where: Base-Base interactions energy: -330.165 where: short stacking energy: -127.423 Base-Backbone interact. energy: -2.189 local terms energy: -140.802109 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -32.675 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -463.849039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.849039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.761913 (E_RNA) where: Base-Base interactions energy: -325.339 where: short stacking energy: -135.816 Base-Backbone interact. energy: 0.858 local terms energy: -141.280949 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -593.423537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587671 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -174.164 Base-Backbone interact. energy: -0.883 local terms energy: -174.253926 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 3.164 (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: 119 Temperature: 0.950000 Total energy: -578.027474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925670 (E_RNA) where: Base-Base interactions energy: -408.309 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.001 local terms energy: -170.615891 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -544.311555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375289 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -160.980 Base-Backbone interact. energy: -1.797 local terms energy: -155.208167 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -536.990608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.688768 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.078 local terms energy: -147.877165 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -517.068235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.068235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223378 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.321 local terms energy: -150.113752 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -39.857 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: 119 Temperature: 1.150000 Total energy: -503.090105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.616846 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -148.059 Base-Backbone interact. energy: 0.011 local terms energy: -141.019550 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -38.350 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -509.746502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.746502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151357 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.816 local terms energy: -146.994194 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -483.525449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.525449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956837 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -153.245 Base-Backbone interact. energy: -1.717 local terms energy: -130.701595 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -466.285684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.285684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.986291 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -143.103 Base-Backbone interact. energy: -1.249 local terms energy: -141.195897 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -461.685280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.685280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.492413 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -147.488 Base-Backbone interact. energy: 1.858 local terms energy: -132.147327 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -585.761828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428768 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -168.622 Base-Backbone interact. energy: -1.676 local terms energy: -172.291354 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -583.003444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531106 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -170.073 Base-Backbone interact. energy: -1.046 local terms energy: -171.492960 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 5.528 (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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -559.484904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805154 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -162.523 Base-Backbone interact. energy: -1.508 local terms energy: -164.081263 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 2.320 (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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -539.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834145 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.155 local terms energy: -158.162983 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.416 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -557.170615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126383 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.598 local terms energy: -160.975212 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -507.613389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.628028 (E_RNA) where: Base-Base interactions energy: -356.654 where: short stacking energy: -149.369 Base-Backbone interact. energy: -1.728 local terms energy: -150.246430 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -495.490938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.490938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888227 (E_RNA) where: Base-Base interactions energy: -359.690 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.478 local terms energy: -136.720082 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 1.397 (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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -500.141531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.059938 (E_RNA) where: Base-Base interactions energy: -351.132 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.861 local terms energy: -150.066104 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -488.255682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.255682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311911 (E_RNA) where: Base-Base interactions energy: -342.631 where: short stacking energy: -135.245 Base-Backbone interact. energy: -1.243 local terms energy: -146.437412 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 2.056 (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: 120 Temperature: 1.350000 Total energy: -463.081115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.081115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.349102 (E_RNA) where: Base-Base interactions energy: -328.173 where: short stacking energy: -133.831 Base-Backbone interact. energy: -0.083 local terms energy: -137.092981 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 2.268 (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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -583.352596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385311 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.196 local terms energy: -169.308031 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -573.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580968 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.560 local terms energy: -164.770358 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -38.368 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -570.935762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.935762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739181 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -166.411 Base-Backbone interact. energy: -1.411 local terms energy: -159.619674 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -539.739837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.739837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072081 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.165 local terms energy: -161.135664 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 3.332 (S_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: 121 Temperature: 1.100000 Total energy: -528.976589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603637 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -151.237 Base-Backbone interact. energy: -1.342 local terms energy: -164.588024 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -502.199969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.199969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243514 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.546 local terms energy: -139.653036 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 2.044 (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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -491.151844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.151844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147486 (E_RNA) where: Base-Base interactions energy: -340.825 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.782 local terms energy: -151.540511 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 1.996 (S_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: 121 Temperature: 1.250000 Total energy: -488.681439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540874 (E_RNA) where: Base-Base interactions energy: -343.944 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.351 local terms energy: -146.245504 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -468.945049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.981623 (E_RNA) where: Base-Base interactions energy: -340.422 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.796 local terms energy: -128.764286 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. 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: -463.616599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.616599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.093519 (E_RNA) where: Base-Base interactions energy: -337.788 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.140 local terms energy: -128.165373 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -575.659178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.100339 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.529 local terms energy: -162.179912 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -584.811656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635174 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -157.689 Base-Backbone interact. energy: 1.273 local terms energy: -176.500568 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -555.674001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098328 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -155.650 Base-Backbone interact. energy: -1.633 local terms energy: -153.415763 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -534.272055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.272055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.118258 (E_RNA) where: Base-Base interactions energy: -369.943 where: short stacking energy: -146.312 Base-Backbone interact. energy: -0.141 local terms energy: -167.034366 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 2.846 (S_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: 122 Temperature: 1.100000 Total energy: -521.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004743 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -164.982 Base-Backbone interact. energy: 0.915 local terms energy: -161.012756 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -518.564866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.564866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.493139 (E_RNA) where: Base-Base interactions energy: -354.355 where: short stacking energy: -135.964 Base-Backbone interact. energy: -1.809 local terms energy: -166.329200 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -483.937591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.937591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399397 (E_RNA) where: Base-Base interactions energy: -349.046 where: short stacking energy: -139.470 Base-Backbone interact. energy: -1.588 local terms energy: -135.765584 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -473.424932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.289456 (E_RNA) where: Base-Base interactions energy: -342.197 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.103 local terms energy: -133.989004 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -500.591553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512472 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.106 local terms energy: -155.334386 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -464.791764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.791764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.570547 (E_RNA) where: Base-Base interactions energy: -340.090 where: short stacking energy: -141.500 Base-Backbone interact. energy: 2.501 local terms energy: -129.980633 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -581.362589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.718822 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.796 local terms energy: -163.060527 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -37.401 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.431513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155334 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.488 local terms energy: -166.902808 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -554.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438715 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.512 local terms energy: -151.344381 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -557.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707982 (E_RNA) where: Base-Base interactions energy: -388.564 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.932 local terms energy: -170.212350 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 2.101 (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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -517.316335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.316335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572101 (E_RNA) where: Base-Base interactions energy: -369.450 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.150 local terms energy: -150.972690 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 3.256 (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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -510.951881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.951881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495644 (E_RNA) where: Base-Base interactions energy: -356.736 where: short stacking energy: -155.439 Base-Backbone interact. energy: 0.618 local terms energy: -155.377493 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -37.769 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -498.933591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.190100 (E_RNA) where: Base-Base interactions energy: -357.093 where: short stacking energy: -149.196 Base-Backbone interact. energy: -1.938 local terms energy: -141.159041 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -477.960652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.960652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827421 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.581 local terms energy: -136.635350 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -482.865674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.865674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.582614 (E_RNA) where: Base-Base interactions energy: -344.277 where: short stacking energy: -133.469 Base-Backbone interact. energy: -1.307 local terms energy: -138.998186 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 1.717 (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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -453.616411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.616411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.922872 (E_RNA) where: Base-Base interactions energy: -320.021 where: short stacking energy: -134.266 Base-Backbone interact. energy: -1.053 local terms energy: -134.848692 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 2.306 (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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -592.158330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.158330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597871 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.960 local terms energy: -157.433458 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -565.591890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010091 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -163.105 Base-Backbone interact. energy: -1.377 local terms energy: -149.495857 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -553.488781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330150 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -151.513 Base-Backbone interact. energy: 0.534 local terms energy: -153.349940 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -534.886160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.665956 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -178.283 Base-Backbone interact. energy: -0.587 local terms energy: -159.736754 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 2.780 (S_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: -534.159525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.822198 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.378 local terms energy: -156.866245 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -494.683799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.879915 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -143.700 Base-Backbone interact. energy: -0.310 local terms energy: -143.134540 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -507.875543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060566 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -151.666 Base-Backbone interact. energy: 0.561 local terms energy: -137.081927 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -490.289016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.289016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488044 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.477 local terms energy: -146.495417 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -471.352036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514316 (E_RNA) where: Base-Base interactions energy: -331.496 where: short stacking energy: -139.222 Base-Backbone interact. energy: -1.467 local terms energy: -140.551387 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -452.514004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.514004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.498750 (E_RNA) where: Base-Base interactions energy: -315.626 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.012 local terms energy: -138.860599 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -590.332122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171197 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.572 local terms energy: -175.254712 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -576.815888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345607 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -165.702 Base-Backbone interact. energy: -1.625 local terms energy: -161.205140 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -538.554273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.697354 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.620 local terms energy: -153.882469 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -525.854921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.605995 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.080 local terms energy: -146.054042 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -509.967294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.967294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.021993 (E_RNA) where: Base-Base interactions energy: -354.317 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.146 local terms energy: -157.559648 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 2.055 (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: 125 Temperature: 1.150000 Total energy: -510.208027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.208027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115878 (E_RNA) where: Base-Base interactions energy: -356.115 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.397 local terms energy: -156.603939 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -503.401357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.401357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933758 (E_RNA) where: Base-Base interactions energy: -358.212 where: short stacking energy: -144.506 Base-Backbone interact. energy: 0.502 local terms energy: -147.223345 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -472.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.275647 (E_RNA) where: Base-Base interactions energy: -333.652 where: short stacking energy: -150.257 Base-Backbone interact. energy: -1.073 local terms energy: -141.550536 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 4.259 (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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -466.672247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.996324 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -136.976 Base-Backbone interact. energy: 1.368 local terms energy: -129.097951 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 1.324 (S_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: 125 Temperature: 1.350000 Total energy: -461.871048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.871048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375386 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.286 local terms energy: -135.913123 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -569.174030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609333 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -154.098 Base-Backbone interact. energy: -2.391 local terms energy: -146.151918 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 2.435 (S_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: 126 Temperature: 0.950000 Total energy: -576.434853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960128 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.505 local terms energy: -154.727061 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -560.937208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985742 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -162.631 Base-Backbone interact. energy: 0.596 local terms energy: -168.893065 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 2.049 (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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -534.849904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294151 (E_RNA) where: Base-Base interactions energy: -378.200 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.358 local terms energy: -157.736972 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -505.491979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.491979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134323 (E_RNA) where: Base-Base interactions energy: -354.741 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.158 local terms energy: -153.234540 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -494.990508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.990508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.814262 (E_RNA) where: Base-Base interactions energy: -354.213 where: short stacking energy: -145.267 Base-Backbone interact. energy: 0.236 local terms energy: -141.837705 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -496.326565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.326565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.553633 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -155.427 Base-Backbone interact. energy: -1.526 local terms energy: -136.334171 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -493.591575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.591575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304616 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -142.363 Base-Backbone interact. energy: 0.292 local terms energy: -147.181141 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -479.504671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901470 (E_RNA) where: Base-Base interactions energy: -337.018 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.265 local terms energy: -144.618854 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -461.413816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.413816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.139101 (E_RNA) where: Base-Base interactions energy: -325.414 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.394 local terms energy: -141.331771 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 5.725 (S_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: 127 Temperature: 0.900000 Total energy: -555.053010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345959 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.306 local terms energy: -161.880527 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 1.293 (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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -572.395195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.978966 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -168.824 Base-Backbone interact. energy: -1.146 local terms energy: -156.218628 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -555.075249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.075249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548198 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -174.241 Base-Backbone interact. energy: -1.052 local terms energy: -162.806546 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -547.610486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.610486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518683 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.303 local terms energy: -151.238758 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. 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: -531.860010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.860010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.058194 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -161.426 Base-Backbone interact. energy: 2.063 local terms energy: -138.193946 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -40.701 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: 127 Temperature: 1.150000 Total energy: -517.923963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.923963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750995 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.972 local terms energy: -144.355439 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -44.387 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -495.255104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.255104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106595 (E_RNA) where: Base-Base interactions energy: -349.351 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.809 local terms energy: -146.947239 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 1.851 (S_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: 127 Temperature: 1.250000 Total energy: -493.404184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.404184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.743441 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -144.888 Base-Backbone interact. energy: -1.123 local terms energy: -139.218243 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -37.608 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: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -488.581971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324027 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -156.744 Base-Backbone interact. energy: -1.363 local terms energy: -136.519842 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -461.183593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.183593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.882291 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -124.804 Base-Backbone interact. energy: 1.204 local terms energy: -129.846037 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -585.032379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231160 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.361 local terms energy: -176.822011 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -552.876549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.788392 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.201 local terms energy: -157.132513 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -561.590422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848821 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -172.035 Base-Backbone interact. energy: 0.634 local terms energy: -168.231701 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 2.258 (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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -528.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.437420 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.062 local terms energy: -142.939411 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -532.429276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.391988 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.896 local terms energy: -169.397963 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -494.099728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198771 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.904 local terms energy: -142.486781 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -499.099703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.003389 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -141.307 Base-Backbone interact. energy: 1.832 local terms energy: -143.200484 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -32.344 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -495.143895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.143895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071808 (E_RNA) where: Base-Base interactions energy: -339.529 where: short stacking energy: -147.496 Base-Backbone interact. energy: -1.230 local terms energy: -156.313382 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -483.987403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.987403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.731858 (E_RNA) where: Base-Base interactions energy: -349.797 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.428 local terms energy: -136.506322 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -469.469419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.469419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.870944 (E_RNA) where: Base-Base interactions energy: -326.990 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.181 local terms energy: -144.700608 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -583.159178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638139 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.342 local terms energy: -177.184608 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -40.845 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -577.456470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468388 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -177.675 Base-Backbone interact. energy: -0.011 local terms energy: -177.833828 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 2.012 (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: 129 Temperature: 1.000000 Total energy: -545.698738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448614 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.469 local terms energy: -149.993341 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -537.119104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.511309 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.240 local terms energy: -152.770485 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 2.392 (S_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: 129 Temperature: 1.100000 Total energy: -517.020404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893101 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -139.269 Base-Backbone interact. energy: -2.679 local terms energy: -150.866540 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -532.018206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.267322 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.463 local terms energy: -166.634179 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 2.249 (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: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -491.643397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.643397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724233 (E_RNA) where: Base-Base interactions energy: -350.067 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.556 local terms energy: -142.102032 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 1.081 (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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -477.522290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.522290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.217407 (E_RNA) where: Base-Base interactions energy: -346.292 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.222 local terms energy: -134.703052 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -480.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.297114 (E_RNA) where: Base-Base interactions energy: -342.282 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.749 local terms energy: -140.266139 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -468.687949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.687949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.050672 (E_RNA) where: Base-Base interactions energy: -341.862 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.511 local terms energy: -127.677105 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -585.514784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434244 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -184.289 Base-Backbone interact. energy: -0.261 local terms energy: -168.633513 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 1.919 (S_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: 130 Temperature: 0.950000 Total energy: -579.690156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.821496 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.781 local terms energy: -159.446678 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -545.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070791 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.678 local terms energy: -165.221041 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -523.374515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835988 (E_RNA) where: Base-Base interactions energy: -370.874 where: short stacking energy: -143.040 Base-Backbone interact. energy: -2.156 local terms energy: -151.805992 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 1.461 (S_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: -530.135951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.478008 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.158 local terms energy: -154.334736 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 2.342 (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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.737680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.737680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.062943 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -138.668 Base-Backbone interact. energy: -1.179 local terms energy: -153.462904 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 2.325 (S_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: 130 Temperature: 1.200000 Total energy: -502.171667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.171667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945500 (E_RNA) where: Base-Base interactions energy: -336.952 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.058 local terms energy: -166.935544 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -474.019296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.019296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149035 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -150.105 Base-Backbone interact. energy: -1.266 local terms energy: -139.714752 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -472.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426523 (E_RNA) where: Base-Base interactions energy: -336.973 where: short stacking energy: -145.497 Base-Backbone interact. energy: -1.101 local terms energy: -138.352155 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 4.003 (S_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: 130 Temperature: 1.350000 Total energy: -448.741104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.741104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.866423 (E_RNA) where: Base-Base interactions energy: -327.467 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.108 local terms energy: -124.291300 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -588.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041949 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -167.640 Base-Backbone interact. energy: -1.646 local terms energy: -167.950408 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 1.162 (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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -582.277743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463604 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.069 local terms energy: -168.254171 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 1.186 (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: 131 Temperature: 1.000000 Total energy: -552.340279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197989 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.095 local terms energy: -145.230156 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 1.858 (S_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: -530.750010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.750010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.519396 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.591 local terms energy: -166.421638 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -524.297621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.722345 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -139.352 Base-Backbone interact. energy: 0.371 local terms energy: -157.964851 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -509.780170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.780170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036794 (E_RNA) where: Base-Base interactions energy: -360.855 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.957 local terms energy: -148.224649 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -505.544665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.348516 (E_RNA) where: Base-Base interactions energy: -353.476 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.241 local terms energy: -153.631970 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -473.448058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.448058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.700527 (E_RNA) where: Base-Base interactions energy: -334.079 where: short stacking energy: -133.773 Base-Backbone interact. energy: 0.238 local terms energy: -141.859731 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 2.252 (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: 131 Temperature: 1.300000 Total energy: -469.676825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832197 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -140.460 Base-Backbone interact. energy: -1.327 local terms energy: -134.323040 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 5.155 (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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -463.885428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.373808 (E_RNA) where: Base-Base interactions energy: -337.196 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.893 local terms energy: -128.284424 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 2.488 (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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -586.650060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113528 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.555 local terms energy: -174.091360 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -581.026857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.464485 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -185.198 Base-Backbone interact. energy: -0.668 local terms energy: -171.370709 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -546.524243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.524243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779974 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.160 local terms energy: -150.872663 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -539.086473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448100 (E_RNA) where: Base-Base interactions energy: -379.335 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.446 local terms energy: -159.667295 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -40.738 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -522.820314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.932921 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.983 local terms energy: -151.770966 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.113 (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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -521.735720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510750 (E_RNA) where: Base-Base interactions energy: -373.793 where: short stacking energy: -143.291 Base-Backbone interact. energy: -1.239 local terms energy: -148.478917 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.775 (S_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: 132 Temperature: 1.200000 Total energy: -524.207528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.207528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827352 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.302 local terms energy: -150.635730 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -490.396234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.396234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.352059 (E_RNA) where: Base-Base interactions energy: -351.794 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.270 local terms energy: -139.287771 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -36.655 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -462.548872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.548872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.315595 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.761 local terms energy: -139.480110 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -447.809978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.809978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.627586 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -124.678 Base-Backbone interact. energy: -0.852 local terms energy: -124.815326 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -584.062204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958053 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.478 local terms energy: -165.025041 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 1.896 (S_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: 133 Temperature: 0.950000 Total energy: -559.839216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.935747 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.886 local terms energy: -161.179022 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 3.097 (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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -567.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063578 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.626 local terms energy: -167.924551 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.964 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -520.761690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.761690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881228 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.625 local terms energy: -165.187434 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.120 (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: 133 Temperature: 1.100000 Total energy: -527.482865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.482865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.887097 (E_RNA) where: Base-Base interactions energy: -369.485 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.199 local terms energy: -159.202385 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 1.404 (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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -523.026376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058825 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.699 local terms energy: -154.746713 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 2.032 (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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -492.914232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.914232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.617378 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -150.273 Base-Backbone interact. energy: 1.244 local terms energy: -137.862871 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -39.362 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -480.675662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.997334 (E_RNA) where: Base-Base interactions energy: -333.706 where: short stacking energy: -131.813 Base-Backbone interact. energy: 0.423 local terms energy: -149.714949 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -467.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.706673 (E_RNA) where: Base-Base interactions energy: -341.617 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.338 local terms energy: -127.751693 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 2.260 (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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -464.202723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.202723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019379 (E_RNA) where: Base-Base interactions energy: -334.648 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.694 local terms energy: -132.677395 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -586.465237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224942 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.756 local terms energy: -167.467579 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 1.760 (S_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: 134 Temperature: 0.950000 Total energy: -566.509072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618964 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.721 local terms energy: -179.752706 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 2.110 (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: 134 Temperature: 1.000000 Total energy: -558.407001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547503 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.650 local terms energy: -164.843701 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -531.273769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259374 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.579 local terms energy: -149.919239 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. 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: -538.123474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269083 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -156.010 Base-Backbone interact. energy: -2.262 local terms energy: -161.133529 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 1.146 (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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -515.929984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991782 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.893 local terms energy: -146.948322 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 3.062 (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: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -487.682711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.682711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796354 (E_RNA) where: Base-Base interactions energy: -346.260 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.140 local terms energy: -141.396099 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -33.961 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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -485.356463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.356463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060622 (E_RNA) where: Base-Base interactions energy: -349.383 where: short stacking energy: -140.408 Base-Backbone interact. energy: -1.276 local terms energy: -135.401375 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -37.177 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -476.836501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.836501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706126 (E_RNA) where: Base-Base interactions energy: -337.607 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.105 local terms energy: -139.994550 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.800 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -468.267084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.930533 (E_RNA) where: Base-Base interactions energy: -329.575 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.383 local terms energy: -141.972766 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -593.994736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584561 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.323 local terms energy: -172.532357 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -585.356861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627441 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -175.140 Base-Backbone interact. energy: -1.144 local terms energy: -171.839846 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -46.037 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -554.681577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949027 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.340 local terms energy: -162.596879 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -574.021601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.976930 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.401 local terms energy: -160.851736 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -50.521 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: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -532.349326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.349326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537163 (E_RNA) where: Base-Base interactions energy: -380.683 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.123 local terms energy: -153.731681 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 2.188 (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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -527.343073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.343073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883607 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.043 local terms energy: -161.709857 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 1.541 (S_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: -493.969188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.969188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.170249 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.313 local terms energy: -140.612819 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -494.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.644620 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.802 local terms energy: -132.248007 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -32.357 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -463.964396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.964396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021203 (E_RNA) where: Base-Base interactions energy: -321.162 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.576 local terms energy: -143.283096 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -451.659431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471389 (E_RNA) where: Base-Base interactions energy: -330.535 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.057 local terms energy: -122.880122 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 1.812 (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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -588.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711084 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.323 local terms energy: -166.457469 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 3.893 (S_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: 136 Temperature: 0.950000 Total energy: -589.114167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047394 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.076 local terms energy: -175.141607 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -569.763116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432074 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -180.418 Base-Backbone interact. energy: -0.736 local terms energy: -160.489603 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.601 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -550.933262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056302 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -155.888 Base-Backbone interact. energy: -1.105 local terms energy: -151.975348 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -533.688781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740114 (E_RNA) where: Base-Base interactions energy: -369.797 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.309 local terms energy: -164.633250 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -506.932433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.932433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.759135 (E_RNA) where: Base-Base interactions energy: -360.459 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.338 local terms energy: -147.962263 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -498.905434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315831 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.908 local terms energy: -144.693174 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -488.752883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364087 (E_RNA) where: Base-Base interactions energy: -350.041 where: short stacking energy: -140.717 Base-Backbone interact. energy: 0.437 local terms energy: -140.760432 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -463.738140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.738140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.124257 (E_RNA) where: Base-Base interactions energy: -326.506 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.804 local terms energy: -140.813951 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 4.386 (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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -445.064790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.064790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.306887 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.173 local terms energy: -140.543363 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -593.581724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864273 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -183.963 Base-Backbone interact. energy: -0.707 local terms energy: -169.740826 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 1.283 (S_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: 137 Temperature: 0.950000 Total energy: -594.286700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957563 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.331 local terms energy: -171.965985 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -576.601087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611580 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -183.353 Base-Backbone interact. energy: -0.401 local terms energy: -165.469623 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -544.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550561 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -162.805 Base-Backbone interact. energy: -1.419 local terms energy: -148.651964 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.936 (S_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: 137 Temperature: 1.100000 Total energy: -550.058091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.058091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199073 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.083 local terms energy: -162.655493 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -495.720031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.720031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.955440 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.177 local terms energy: -148.481271 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 3.235 (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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -495.186046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557532 (E_RNA) where: Base-Base interactions energy: -358.765 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.471 local terms energy: -137.321293 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -38.540 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -479.544168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.155897 (E_RNA) where: Base-Base interactions energy: -345.014 where: short stacking energy: -141.492 Base-Backbone interact. energy: 0.564 local terms energy: -136.705681 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -479.708852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.708852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805793 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -142.026 Base-Backbone interact. energy: -1.383 local terms energy: -124.334310 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -476.870161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.212892 (E_RNA) where: Base-Base interactions energy: -342.432 where: short stacking energy: -146.727 Base-Backbone interact. energy: -1.366 local terms energy: -136.414875 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 3.343 (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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891909 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -177.956 Base-Backbone interact. energy: -1.485 local terms energy: -165.378281 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -590.757688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463250 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -178.870 Base-Backbone interact. energy: -1.152 local terms energy: -167.707185 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -578.616437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547650 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -181.526 Base-Backbone interact. energy: -0.621 local terms energy: -164.586495 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -561.590983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641743 (E_RNA) where: Base-Base interactions energy: -403.094 where: short stacking energy: -182.338 Base-Backbone interact. energy: -0.234 local terms energy: -159.313524 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -539.779729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.779729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.922295 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.017 local terms energy: -144.806459 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 1.143 (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: 138 Temperature: 1.150000 Total energy: -521.186629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.186629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396424 (E_RNA) where: Base-Base interactions energy: -357.000 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.043 local terms energy: -166.353741 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 2.210 (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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -511.231449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466394 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.409 local terms energy: -140.504898 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -38.260 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: 138 Temperature: 1.250000 Total energy: -500.257632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.257632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.422485 (E_RNA) where: Base-Base interactions energy: -364.514 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.221 local terms energy: -138.687716 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 3.165 (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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.503696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.503696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.077408 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.569 local terms energy: -134.690559 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 1.574 (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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -461.741615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620968 (E_RNA) where: Base-Base interactions energy: -342.426 where: short stacking energy: -123.717 Base-Backbone interact. energy: -0.365 local terms energy: -121.829282 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -593.421082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095140 (E_RNA) where: Base-Base interactions energy: -442.040 where: short stacking energy: -182.166 Base-Backbone interact. energy: -0.314 local terms energy: -152.741162 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -585.940897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279890 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.640 local terms energy: -179.659604 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -545.574384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.574384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909036 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.282 local terms energy: -167.013345 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -562.205810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062398 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.374 local terms energy: -157.498575 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 1.857 (S_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: -530.279892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.279892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870829 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.567 local terms energy: -171.928172 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -44.914 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -511.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061024 (E_RNA) where: Base-Base interactions energy: -362.552 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.586 local terms energy: -149.923047 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 1.483 (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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -520.263826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.263826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847765 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.430 local terms energy: -151.404062 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 2.584 (S_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: 139 Temperature: 1.250000 Total energy: -469.708123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.987034 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.794 local terms energy: -133.155486 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -465.728696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118411 (E_RNA) where: Base-Base interactions energy: -328.166 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.911 local terms energy: -138.040705 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -473.279729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.279729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002392 (E_RNA) where: Base-Base interactions energy: -332.503 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.081 local terms energy: -145.417708 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 4.723 (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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -584.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099825 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -183.730 Base-Backbone interact. energy: -0.714 local terms energy: -167.589790 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -581.917360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.917360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934458 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.043 local terms energy: -176.367246 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 3.017 (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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -574.660156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119406 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -160.070 Base-Backbone interact. energy: -1.047 local terms energy: -168.383416 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 1.459 (S_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: 140 Temperature: 1.050000 Total energy: -530.828358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.828358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.288013 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.613 local terms energy: -166.863257 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -504.670146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.670146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.921465 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.149 local terms energy: -151.078351 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 2.251 (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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -514.169479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.169479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.309102 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.678 local terms energy: -156.554693 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.140 (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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -482.433775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.433775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330700 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.145 local terms energy: -140.126743 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 1.897 (S_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: 140 Temperature: 1.250000 Total energy: -478.713152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.713152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.627953 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.471 local terms energy: -141.518950 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -469.824264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.824264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.457588 (E_RNA) where: Base-Base interactions energy: -331.187 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.391 local terms energy: -139.879360 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 1.633 (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: 140 Temperature: 1.350000 Total energy: -467.769771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.478222 (E_RNA) where: Base-Base interactions energy: -332.836 where: short stacking energy: -141.640 Base-Backbone interact. energy: -2.176 local terms energy: -133.466554 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -580.266138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632110 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.892 local terms energy: -164.346330 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. 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: -585.166754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.166754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738558 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.547 local terms energy: -157.584680 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 1.572 (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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -575.631063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.631063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840090 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -185.382 Base-Backbone interact. energy: -0.206 local terms energy: -168.184830 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 2.209 (S_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: 141 Temperature: 1.050000 Total energy: -531.731524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.801587 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.577 local terms energy: -153.177794 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -505.869139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.441144 (E_RNA) where: Base-Base interactions energy: -358.601 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.081 local terms energy: -149.758464 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -509.020232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.020232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276022 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.051 local terms energy: -154.416052 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -496.315275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.350257 (E_RNA) where: Base-Base interactions energy: -350.182 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.687 local terms energy: -146.481459 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -40.689 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: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -491.641127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.171641 (E_RNA) where: Base-Base interactions energy: -352.281 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.955 local terms energy: -141.935597 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -468.764430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.760136 (E_RNA) where: Base-Base interactions energy: -340.724 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.082 local terms energy: -129.954372 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -445.940663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.940663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425653 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -130.418 Base-Backbone interact. energy: 0.170 local terms energy: -120.104087 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 2.485 (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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -578.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423576 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -158.942 Base-Backbone interact. energy: -2.027 local terms energy: -163.645004 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -42.361 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: 142 Temperature: 0.950000 Total energy: -573.907513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411828 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -160.919 Base-Backbone interact. energy: 0.449 local terms energy: -180.636182 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -556.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853724 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -160.928 Base-Backbone interact. energy: 0.699 local terms energy: -173.252515 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 3.152 (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: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -523.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583550 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.198 local terms energy: -148.307333 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -39.209 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -528.875247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420402 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.795 local terms energy: -167.380323 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.369651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.369651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.445766 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.596 local terms energy: -153.136769 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -47.036 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -496.388359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.388359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158066 (E_RNA) where: Base-Base interactions energy: -349.686 where: short stacking energy: -143.930 Base-Backbone interact. energy: 1.424 local terms energy: -148.896437 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -495.258481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.258481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.002938 (E_RNA) where: Base-Base interactions energy: -355.915 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.513 local terms energy: -139.575890 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -39.510 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -468.368936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.551329 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.854 local terms energy: -145.463965 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -460.130852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.130852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.078237 (E_RNA) where: Base-Base interactions energy: -335.426 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.846 local terms energy: -125.806060 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -582.811962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.227626 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.738 local terms energy: -165.864889 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -559.871976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516030 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.143 local terms energy: -170.386263 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -577.208276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.208276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707968 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.712 local terms energy: -171.674180 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 1.500 (S_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: 143 Temperature: 1.050000 Total energy: -537.977540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949024 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.742 local terms energy: -164.786901 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -517.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135159 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -149.077 Base-Backbone interact. energy: -1.099 local terms energy: -154.455655 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -507.182878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.228381 (E_RNA) where: Base-Base interactions energy: -367.359 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.052 local terms energy: -142.817278 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -507.827241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.019672 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.719 local terms energy: -154.599339 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 1.192 (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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -480.793378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.358589 (E_RNA) where: Base-Base interactions energy: -344.767 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.044 local terms energy: -137.547062 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -460.373429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.373429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.148533 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -130.550 Base-Backbone interact. energy: -0.620 local terms energy: -131.145052 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -468.599597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.599597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.213230 (E_RNA) where: Base-Base interactions energy: -328.129 where: short stacking energy: -135.075 Base-Backbone interact. energy: -1.422 local terms energy: -143.662965 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 4.614 (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: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -586.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761329 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -170.852 Base-Backbone interact. energy: -1.729 local terms energy: -163.542037 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -44.054 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -559.896064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688972 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.067 local terms energy: -169.490036 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -548.683655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132510 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -159.552 Base-Backbone interact. energy: -1.753 local terms energy: -160.920855 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -550.023531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462409 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -156.186 Base-Backbone interact. energy: -3.100 local terms energy: -164.473376 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -531.918263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.918263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414791 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -166.016 Base-Backbone interact. energy: 0.700 local terms energy: -151.782590 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.497 (S_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: 144 Temperature: 1.150000 Total energy: -509.295787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.295787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.915176 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -149.114 Base-Backbone interact. energy: -1.124 local terms energy: -145.383200 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -35.781 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -485.311174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.071977 (E_RNA) where: Base-Base interactions energy: -350.616 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.857 local terms energy: -135.599655 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -494.739391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.739391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.813849 (E_RNA) where: Base-Base interactions energy: -346.661 where: short stacking energy: -134.274 Base-Backbone interact. energy: -1.600 local terms energy: -149.552656 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. 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: -460.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757164 (E_RNA) where: Base-Base interactions energy: -326.279 where: short stacking energy: -130.341 Base-Backbone interact. energy: -0.726 local terms energy: -135.753054 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -455.693024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.731799 (E_RNA) where: Base-Base interactions energy: -338.372 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.241 local terms energy: -118.118653 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -578.008296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189149 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.776 local terms energy: -171.002425 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -43.732 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -556.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476609 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -166.676 Base-Backbone interact. energy: -1.441 local terms energy: -163.615531 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 2.327 (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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -565.284617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388289 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.416 local terms energy: -164.764067 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -517.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254089 (E_RNA) where: Base-Base interactions energy: -381.175 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.734 local terms energy: -137.345629 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -539.391915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805345 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -162.301 Base-Backbone interact. energy: -1.159 local terms energy: -153.250669 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -486.575386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589559 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.401 local terms energy: -135.832968 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 1.014 (S_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: 145 Temperature: 1.200000 Total energy: -485.903704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.824979 (E_RNA) where: Base-Base interactions energy: -347.904 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.311 local terms energy: -139.609826 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. 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: -479.347182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.347182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.497143 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.099 local terms energy: -138.204029 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.019 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -469.279962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.279962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.665157 (E_RNA) where: Base-Base interactions energy: -327.689 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.863 local terms energy: -141.113157 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -35.895 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -454.024983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794200 (E_RNA) where: Base-Base interactions energy: -320.850 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.537 local terms energy: -134.406449 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -584.866849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263701 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -169.539 Base-Backbone interact. energy: -1.029 local terms energy: -174.236048 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -577.999545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128564 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.505 local terms energy: -179.805696 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -562.257068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419718 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.720 local terms energy: -175.533546 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.479 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: 146 Temperature: 1.050000 Total energy: -543.416864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.416864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863633 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.881 local terms energy: -151.687252 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 1.447 (S_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: 146 Temperature: 1.100000 Total energy: -533.782037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029670 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -154.467 Base-Backbone interact. energy: -1.811 local terms energy: -152.161987 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -37.042 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -498.237578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.769808 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.617 local terms energy: -131.066060 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.532 (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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -511.923707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.923707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046572 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -154.055 Base-Backbone interact. energy: -0.455 local terms energy: -146.174145 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -40.807 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: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -496.534584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.534584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752946 (E_RNA) where: Base-Base interactions energy: -336.441 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.189 local terms energy: -165.123439 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 5.218 (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: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -474.971503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.971503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.104819 (E_RNA) where: Base-Base interactions energy: -335.076 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.897 local terms energy: -140.131083 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -457.720205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.720205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.706661 (E_RNA) where: Base-Base interactions energy: -332.153 where: short stacking energy: -131.121 Base-Backbone interact. energy: 0.601 local terms energy: -128.154331 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -586.255450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908903 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -176.848 Base-Backbone interact. energy: -0.508 local terms energy: -166.435375 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -578.446614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804289 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.385 local terms energy: -169.527102 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 2.358 (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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -569.999768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846688 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.095 local terms energy: -163.519541 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -539.176047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.176047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855729 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.705 local terms energy: -154.382703 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 1.680 (S_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: 147 Temperature: 1.100000 Total energy: -511.459305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.718957 (E_RNA) where: Base-Base interactions energy: -360.035 where: short stacking energy: -150.388 Base-Backbone interact. energy: -1.259 local terms energy: -153.424474 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 3.260 (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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -508.141156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.141156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592744 (E_RNA) where: Base-Base interactions energy: -362.475 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.500 local terms energy: -147.617306 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -517.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905855 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.034 local terms energy: -137.589980 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -478.263418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.263418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.805416 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -126.225 Base-Backbone interact. energy: -1.983 local terms energy: -141.865023 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 2.542 (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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -477.099088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.992591 (E_RNA) where: Base-Base interactions energy: -343.950 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.104 local terms energy: -136.938481 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -455.652536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.652536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.575555 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -142.899 Base-Backbone interact. energy: 0.509 local terms energy: -126.327980 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -586.848963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219983 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -179.382 Base-Backbone interact. energy: -0.728 local terms energy: -174.215716 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.633 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: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -577.052034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625348 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -181.344 Base-Backbone interact. energy: -0.015 local terms energy: -165.505999 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 1.573 (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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -574.117649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032695 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.367 local terms energy: -161.184662 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -553.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714238 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.534 local terms energy: -162.152060 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. 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: -520.834904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.937915 (E_RNA) where: Base-Base interactions energy: -358.583 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.257 local terms energy: -164.097780 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 2.103 (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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -498.905921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.003094 (E_RNA) where: Base-Base interactions energy: -362.850 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.601 local terms energy: -135.552095 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -33.921 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -492.159211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.159211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944299 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.416 local terms energy: -142.800600 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.785 (S_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: 148 Temperature: 1.250000 Total energy: -485.206515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.672281 (E_RNA) where: Base-Base interactions energy: -351.197 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.523 local terms energy: -134.952344 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -466.198658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.198658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381070 (E_RNA) where: Base-Base interactions energy: -328.229 where: short stacking energy: -133.443 Base-Backbone interact. energy: -0.065 local terms energy: -140.087239 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -458.817127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.817127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.165756 (E_RNA) where: Base-Base interactions energy: -345.406 where: short stacking energy: -133.542 Base-Backbone interact. energy: -1.391 local terms energy: -114.368352 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -591.108168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443514 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -182.651 Base-Backbone interact. energy: -1.714 local terms energy: -171.396131 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.140 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: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -554.005512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.167682 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -162.330 Base-Backbone interact. energy: 0.125 local terms energy: -173.054516 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 3.162 (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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -565.090488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480967 (E_RNA) where: Base-Base interactions energy: -395.637 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.450 local terms energy: -171.394407 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -558.698030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561414 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.910 local terms energy: -165.781259 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -530.364800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546601 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.337 local terms energy: -165.780046 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -483.846602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.105971 (E_RNA) where: Base-Base interactions energy: -341.455 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.709 local terms energy: -143.942136 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -500.053549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.018950 (E_RNA) where: Base-Base interactions energy: -353.104 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.772 local terms energy: -148.142863 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 1.965 (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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -478.934190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.752099 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.908 local terms energy: -129.770689 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -461.356455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.356455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.393634 (E_RNA) where: Base-Base interactions energy: -328.068 where: short stacking energy: -138.207 Base-Backbone interact. energy: -1.817 local terms energy: -132.508837 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -471.902146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.902146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.631903 (E_RNA) where: Base-Base interactions energy: -334.978 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.236 local terms energy: -139.417868 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -584.756121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139826 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.795 local terms energy: -175.196166 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -575.200016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950357 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -180.858 Base-Backbone interact. energy: -1.100 local terms energy: -167.838794 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -569.523916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.523916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520941 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.311 local terms energy: -166.459411 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -532.365194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.518834 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -157.208 Base-Backbone interact. energy: -1.136 local terms energy: -163.826295 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 2.154 (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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -531.723988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.723988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.974534 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.406 local terms energy: -156.920112 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -492.105655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477591 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -144.723 Base-Backbone interact. energy: 0.093 local terms energy: -142.934529 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -502.176655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325586 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.284 local terms energy: -142.458047 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 1.149 (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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -465.646232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.355694 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.318 local terms energy: -119.851918 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 2.709 (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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -472.346713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.886002 (E_RNA) where: Base-Base interactions energy: -329.980 where: short stacking energy: -137.305 Base-Backbone interact. energy: -1.253 local terms energy: -144.653362 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -450.968167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.968167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.185438 (E_RNA) where: Base-Base interactions energy: -321.951 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.432 local terms energy: -129.802380 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 1.217 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -588.298010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728554 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -182.378 Base-Backbone interact. energy: -0.332 local terms energy: -169.463496 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.413 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: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -574.400733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677318 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -170.546 Base-Backbone interact. energy: -1.275 local terms energy: -176.065214 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 3.277 (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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -553.358405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293498 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -161.282 Base-Backbone interact. energy: 0.079 local terms energy: -159.002033 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -541.687160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326788 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.349 local terms energy: -160.524948 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. 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: -511.959016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.153265 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -154.538 Base-Backbone interact. energy: 0.423 local terms energy: -144.171997 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -38.985 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -509.834205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.834205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.919706 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -146.797 Base-Backbone interact. energy: -1.629 local terms energy: -151.172523 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 6.086 (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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -504.857671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.915526 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.106 local terms energy: -152.540447 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 3.058 (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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -490.718503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.718503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370805 (E_RNA) where: Base-Base interactions energy: -355.462 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.483 local terms energy: -136.426345 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -464.721983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.721983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.037441 (E_RNA) where: Base-Base interactions energy: -329.746 where: short stacking energy: -141.421 Base-Backbone interact. energy: -1.031 local terms energy: -134.260079 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -37.810 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: 151 Temperature: 1.350000 Total energy: -459.340792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.340792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755525 (E_RNA) where: Base-Base interactions energy: -322.592 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.130 local terms energy: -137.033457 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -36.933 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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -578.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516890 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.654 local terms energy: -163.971376 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -40.797 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -574.951452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320309 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -178.503 Base-Backbone interact. energy: -1.241 local terms energy: -175.916781 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -563.218718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939080 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.263 local terms energy: -152.478897 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -551.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.787618 (E_RNA) where: Base-Base interactions energy: -385.420 where: short stacking energy: -162.109 Base-Backbone interact. energy: -1.279 local terms energy: -165.088745 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -45.468 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -522.823106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.823106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.007875 (E_RNA) where: Base-Base interactions energy: -382.212 where: short stacking energy: -169.004 Base-Backbone interact. energy: -1.068 local terms energy: -141.727762 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 2.185 (S_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: -505.484833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.484833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.010629 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -137.100 Base-Backbone interact. energy: -1.029 local terms energy: -147.887501 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -489.541099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285014 (E_RNA) where: Base-Base interactions energy: -333.970 where: short stacking energy: -141.029 Base-Backbone interact. energy: -1.693 local terms energy: -155.621419 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -485.825714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.825714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170898 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.210 local terms energy: -147.970248 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -474.629367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.629367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172544 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -133.222 Base-Backbone interact. energy: 1.617 local terms energy: -137.370938 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 2.543 (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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -458.983357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.983357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.498110 (E_RNA) where: Base-Base interactions energy: -320.755 where: short stacking energy: -132.188 Base-Backbone interact. energy: -0.285 local terms energy: -138.458261 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -30.162 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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -597.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529430 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -167.995 Base-Backbone interact. energy: -1.637 local terms energy: -164.709733 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -560.202939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640249 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -161.887 Base-Backbone interact. energy: -2.030 local terms energy: -160.153565 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 2.437 (S_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: 153 Temperature: 1.000000 Total energy: -552.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469652 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.119 local terms energy: -159.296222 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -567.030969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462408 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.749 local terms energy: -156.582924 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -45.918 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -547.911187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939694 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -158.456 Base-Backbone interact. energy: 2.360 local terms energy: -160.810732 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 2.029 (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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -499.261025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436129 (E_RNA) where: Base-Base interactions energy: -351.387 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.731 local terms energy: -149.318360 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -489.361689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.743932 (E_RNA) where: Base-Base interactions energy: -364.135 where: short stacking energy: -140.723 Base-Backbone interact. energy: 1.853 local terms energy: -128.461814 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -495.608209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159219 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -135.070 Base-Backbone interact. energy: -1.169 local terms energy: -144.319574 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -481.549271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.549271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.223356 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -131.863 Base-Backbone interact. energy: 0.559 local terms energy: -133.940585 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -32.640 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: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -446.875741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.875741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.274437 (E_RNA) where: Base-Base interactions energy: -317.215 where: short stacking energy: -124.639 Base-Backbone interact. energy: -3.100 local terms energy: -126.959738 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -28.721 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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -593.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826304 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -172.032 Base-Backbone interact. energy: -1.511 local terms energy: -176.291669 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -562.867664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420204 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.952 local terms energy: -149.279785 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 3.553 (S_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: 154 Temperature: 1.000000 Total energy: -572.542845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.542845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659360 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.766 local terms energy: -167.964812 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 4.117 (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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -530.712727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.712727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.215016 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -148.627 Base-Backbone interact. energy: -1.492 local terms energy: -142.913470 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -40.813 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -523.920989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.920989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589428 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.305 local terms energy: -161.410158 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -523.143249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.682915 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -169.599 Base-Backbone interact. energy: -2.138 local terms energy: -156.651986 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -503.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182222 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.275 local terms energy: -137.105035 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 1.643 (S_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: 154 Temperature: 1.250000 Total energy: -472.867398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.867398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.215714 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.378 local terms energy: -128.838465 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -27.389 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -459.655902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.655902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.598244 (E_RNA) where: Base-Base interactions energy: -337.571 where: short stacking energy: -132.685 Base-Backbone interact. energy: 0.154 local terms energy: -124.181122 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -453.391516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.391516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.389380 (E_RNA) where: Base-Base interactions energy: -323.775 where: short stacking energy: -141.727 Base-Backbone interact. energy: 0.543 local terms energy: -131.157260 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.339197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504538 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -177.779 Base-Backbone interact. energy: -0.094 local terms energy: -166.950764 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -569.575280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638723 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -174.545 Base-Backbone interact. energy: -1.309 local terms energy: -149.439661 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 3.063 (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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -560.266439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739708 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -160.600 Base-Backbone interact. energy: -1.060 local terms energy: -154.626152 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 2.473 (S_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: -539.789544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.226213 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -153.937 Base-Backbone interact. energy: 0.318 local terms energy: -149.128460 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -39.885 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -531.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.369431 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.637 local terms energy: -167.183169 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 3.085 (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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -508.612218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.612218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.603520 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.113 local terms energy: -154.323673 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -495.390457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.390457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258416 (E_RNA) where: Base-Base interactions energy: -367.928 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.422 local terms energy: -129.908681 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -471.125205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121665 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -135.108 Base-Backbone interact. energy: -1.673 local terms energy: -126.114778 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -468.237733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.237733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.544125 (E_RNA) where: Base-Base interactions energy: -343.982 where: short stacking energy: -142.076 Base-Backbone interact. energy: -1.394 local terms energy: -124.167459 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -467.825151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.825151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.684015 (E_RNA) where: Base-Base interactions energy: -330.976 where: short stacking energy: -133.667 Base-Backbone interact. energy: 0.197 local terms energy: -137.905260 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -600.722230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087486 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.532 local terms energy: -172.428666 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.180 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.257739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093763 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -173.444 Base-Backbone interact. energy: 4.336 local terms energy: -169.502254 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 3.836 (S_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: 156 Temperature: 1.000000 Total energy: -561.213103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750207 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.089 local terms energy: -174.566966 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -558.339983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461833 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.716 local terms energy: -160.543259 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 3.122 (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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -532.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685433 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.510 local terms energy: -150.341196 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 3.745 (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: 156 Temperature: 1.150000 Total energy: -512.499292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.499292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418033 (E_RNA) where: Base-Base interactions energy: -361.150 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.260 local terms energy: -153.008481 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -498.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.971376 (E_RNA) where: Base-Base interactions energy: -371.788 where: short stacking energy: -163.122 Base-Backbone interact. energy: 1.675 local terms energy: -129.857443 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 1.192 (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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -487.629894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390932 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -142.612 Base-Backbone interact. energy: -1.156 local terms energy: -141.223179 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -488.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.383041 (E_RNA) where: Base-Base interactions energy: -363.450 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.841 local terms energy: -125.092639 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -451.044350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.044350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.858844 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -147.915 Base-Backbone interact. energy: 0.990 local terms energy: -122.533026 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.932895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.932895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206427 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -176.516 Base-Backbone interact. energy: 0.299 local terms energy: -173.627822 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -561.517621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.307945 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -162.321 Base-Backbone interact. energy: -1.713 local terms energy: -176.858871 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -546.724527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205697 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -169.113 Base-Backbone interact. energy: -1.378 local terms energy: -146.622378 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -559.700991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118557 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.223 local terms energy: -161.297946 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -529.564929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.564929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140993 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.075 local terms energy: -160.160285 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 2.576 (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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -510.830575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.726921 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.658 local terms energy: -146.155622 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 1.896 (S_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: 157 Temperature: 1.200000 Total energy: -499.509831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.324245 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.773 local terms energy: -139.864077 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 3.814 (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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -467.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.439096 (E_RNA) where: Base-Base interactions energy: -341.773 where: short stacking energy: -138.308 Base-Backbone interact. energy: -1.610 local terms energy: -125.056064 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -483.511823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.783644 (E_RNA) where: Base-Base interactions energy: -355.316 where: short stacking energy: -154.556 Base-Backbone interact. energy: 0.811 local terms energy: -130.278761 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -438.433199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.433199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.310091 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -130.086 Base-Backbone interact. energy: 1.357 local terms energy: -119.607264 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -591.835825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.835825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223285 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.441 local terms energy: -167.095106 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -581.677009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305023 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.613 local terms energy: -168.350694 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -573.756009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873352 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.593 local terms energy: -162.676393 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 1.117 (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: 158 Temperature: 1.050000 Total energy: -535.530686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.704102 (E_RNA) where: Base-Base interactions energy: -380.110 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.413 local terms energy: -156.181199 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -514.033576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.996441 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -155.043 Base-Backbone interact. energy: -2.035 local terms energy: -152.517745 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -515.713513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.713513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.437135 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -160.378 Base-Backbone interact. energy: 0.252 local terms energy: -146.265732 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 1.724 (S_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: 158 Temperature: 1.200000 Total energy: -504.398776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.398776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.184347 (E_RNA) where: Base-Base interactions energy: -361.214 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.097 local terms energy: -144.873444 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -477.862692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.862692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.030433 (E_RNA) where: Base-Base interactions energy: -333.522 where: short stacking energy: -133.745 Base-Backbone interact. energy: 0.603 local terms energy: -148.111613 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 3.168 (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: 158 Temperature: 1.300000 Total energy: -467.834136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.834136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109885 (E_RNA) where: Base-Base interactions energy: -328.776 where: short stacking energy: -122.316 Base-Backbone interact. energy: 0.128 local terms energy: -141.461777 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -452.455316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.797252 (E_RNA) where: Base-Base interactions energy: -322.140 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.607 local terms energy: -131.049598 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.342 (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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -592.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582379 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.305 local terms energy: -183.408647 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -581.908618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494455 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.969 local terms energy: -166.388071 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -580.504297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069309 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.058 local terms energy: -161.736694 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -528.528915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.528915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.135888 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.296 local terms energy: -145.458890 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -510.364265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.364265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737095 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.610 local terms energy: -142.118223 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -37.306 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: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -503.831032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.626942 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.684 local terms energy: -153.903757 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -492.113143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.113143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.461319 (E_RNA) where: Base-Base interactions energy: -339.418 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.060 local terms energy: -155.982979 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 3.348 (S_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: 159 Temperature: 1.250000 Total energy: -472.424988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.424988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.514322 (E_RNA) where: Base-Base interactions energy: -341.130 where: short stacking energy: -135.368 Base-Backbone interact. energy: 0.368 local terms energy: -133.752371 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -473.164481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.164481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.533036 (E_RNA) where: Base-Base interactions energy: -343.966 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.120 local terms energy: -131.447072 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 2.369 (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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -466.134720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.134720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.311172 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -133.662 Base-Backbone interact. energy: -1.057 local terms energy: -132.052012 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 2.176 (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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -591.699286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361878 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -172.641 Base-Backbone interact. energy: -1.376 local terms energy: -166.615368 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -588.257040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018612 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -169.919 Base-Backbone interact. energy: -1.069 local terms energy: -166.002171 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -563.012840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.012840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844687 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.076 local terms energy: -169.092714 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. 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: -522.022190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198330 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -151.658 Base-Backbone interact. energy: 0.645 local terms energy: -158.726254 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 2.176 (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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -520.604884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.604884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114698 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -160.950 Base-Backbone interact. energy: -1.198 local terms energy: -141.262507 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -507.613193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.387086 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.200 local terms energy: -151.493724 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -491.002391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.002391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.518367 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.158 local terms energy: -145.427769 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.516 (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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -491.743143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.812567 (E_RNA) where: Base-Base interactions energy: -347.281 where: short stacking energy: -142.404 Base-Backbone interact. energy: -1.110 local terms energy: -145.421797 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -477.962134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.151751 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.794 local terms energy: -125.999506 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -462.609034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.841752 (E_RNA) where: Base-Base interactions energy: -329.273 where: short stacking energy: -130.392 Base-Backbone interact. energy: -1.127 local terms energy: -132.441816 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -35.113 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -591.700595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826406 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.882 local terms energy: -169.413660 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -581.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666168 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -170.910 Base-Backbone interact. energy: 0.485 local terms energy: -171.070092 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -563.170324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.170324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354556 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.483 local terms energy: -176.811286 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 2.184 (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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -548.129830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082811 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -149.450 Base-Backbone interact. energy: 1.151 local terms energy: -140.359408 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. 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: -524.908286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.908286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.454416 (E_RNA) where: Base-Base interactions energy: -367.531 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.406 local terms energy: -158.517355 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -513.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795300 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.288 local terms energy: -149.881598 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -492.831965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450844 (E_RNA) where: Base-Base interactions energy: -352.304 where: short stacking energy: -140.580 Base-Backbone interact. energy: -1.031 local terms energy: -142.115304 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -477.052296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.575082 (E_RNA) where: Base-Base interactions energy: -354.092 where: short stacking energy: -130.322 Base-Backbone interact. energy: 1.551 local terms energy: -127.034360 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -491.610902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.787067 (E_RNA) where: Base-Base interactions energy: -359.447 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.589 local terms energy: -133.750748 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.176 (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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -457.063062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.063062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.147773 (E_RNA) where: Base-Base interactions energy: -325.130 where: short stacking energy: -146.485 Base-Backbone interact. energy: 0.967 local terms energy: -135.984575 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 3.085 (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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -596.351504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732560 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -174.875 Base-Backbone interact. energy: -2.245 local terms energy: -167.530279 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -578.444206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751752 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.137 local terms energy: -165.693611 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -574.290595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233480 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -168.251 Base-Backbone interact. energy: 1.187 local terms energy: -164.728973 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -557.542511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.542511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935713 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -151.347 Base-Backbone interact. energy: -1.283 local terms energy: -144.637577 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -534.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.959600 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -185.588 Base-Backbone interact. energy: -0.313 local terms energy: -161.513553 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -501.256789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828545 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.396 local terms energy: -147.519037 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. 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: -483.720429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886559 (E_RNA) where: Base-Base interactions energy: -353.258 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.546 local terms energy: -133.082849 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 3.166 (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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -476.319449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.274997 (E_RNA) where: Base-Base interactions energy: -346.680 where: short stacking energy: -144.595 Base-Backbone interact. energy: -1.174 local terms energy: -129.420980 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -36.975 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -478.364563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.598882 (E_RNA) where: Base-Base interactions energy: -353.641 where: short stacking energy: -133.886 Base-Backbone interact. energy: -1.247 local terms energy: -123.710934 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -32.955 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -444.359674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.359674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.149288 (E_RNA) where: Base-Base interactions energy: -334.063 where: short stacking energy: -128.924 Base-Backbone interact. energy: -1.761 local terms energy: -109.325778 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -598.584474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695038 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -174.908 Base-Backbone interact. energy: -0.829 local terms energy: -163.000290 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -581.587623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823635 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.132 local terms energy: -167.704744 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -569.346369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.346511 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.163 local terms energy: -164.417974 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 3.000 (S_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: 163 Temperature: 1.050000 Total energy: -530.728152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.728152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194605 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.451 local terms energy: -151.740246 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.374153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.374153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711411 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -145.693 Base-Backbone interact. energy: -1.419 local terms energy: -135.370640 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -29.739 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -499.930110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.930110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.209734 (E_RNA) where: Base-Base interactions energy: -365.840 where: short stacking energy: -160.377 Base-Backbone interact. energy: -1.226 local terms energy: -135.143390 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -478.186762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993475 (E_RNA) where: Base-Base interactions energy: -329.136 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.812 local terms energy: -149.045263 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -481.150479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.046601 (E_RNA) where: Base-Base interactions energy: -349.736 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.499 local terms energy: -132.811722 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -451.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.589233 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.083 local terms energy: -127.869876 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -446.768178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.768178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.679358 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -126.846 Base-Backbone interact. energy: 0.526 local terms energy: -140.073348 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 1.911 (S_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: 164 Temperature: 0.900000 Total energy: -600.533295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.209763 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.932 local terms energy: -176.588370 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -587.868981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788623 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -172.542 Base-Backbone interact. energy: -1.076 local terms energy: -173.092298 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -536.478813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.478813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384749 (E_RNA) where: Base-Base interactions energy: -381.802 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.277 local terms energy: -158.305954 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 3.906 (S_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: 164 Temperature: 1.050000 Total energy: -566.521831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.521831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274816 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.093 local terms energy: -150.293035 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -521.145975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.145975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.935068 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -145.555 Base-Backbone interact. energy: 0.649 local terms energy: -143.988412 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -503.214163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911590 (E_RNA) where: Base-Base interactions energy: -352.187 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.137 local terms energy: -153.587308 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -498.356345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.356345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.094627 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.866 local terms energy: -140.226454 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.738 (S_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: 164 Temperature: 1.250000 Total energy: -488.702164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422105 (E_RNA) where: Base-Base interactions energy: -347.072 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.474 local terms energy: -142.876235 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.720 (S_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: 164 Temperature: 1.300000 Total energy: -482.850841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.705148 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.392 local terms energy: -130.628159 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -438.438073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.438073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.880533 (E_RNA) where: Base-Base interactions energy: -305.772 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.928 local terms energy: -132.180044 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -24.642 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -584.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964494 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.474 local terms energy: -162.520010 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -45.348 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -562.530002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030086 (E_RNA) where: Base-Base interactions energy: -393.050 where: short stacking energy: -171.828 Base-Backbone interact. energy: -1.131 local terms energy: -173.849760 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628307 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -170.447 Base-Backbone interact. energy: 1.655 local terms energy: -165.838427 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -562.136311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.136311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913818 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.131 local terms energy: -163.100753 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -534.486471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466346 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -163.296 Base-Backbone interact. energy: 0.157 local terms energy: -145.592685 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.980 (S_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: 165 Temperature: 1.150000 Total energy: -523.543098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686305 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -145.092 Base-Backbone interact. energy: -2.012 local terms energy: -142.540551 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -38.777 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -493.449988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509641 (E_RNA) where: Base-Base interactions energy: -340.322 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.133 local terms energy: -153.053845 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -41.623 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: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -475.084322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.303982 (E_RNA) where: Base-Base interactions energy: -337.215 where: short stacking energy: -151.625 Base-Backbone interact. energy: -2.072 local terms energy: -139.016676 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 3.220 (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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -465.788813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.788813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.269266 (E_RNA) where: Base-Base interactions energy: -331.105 where: short stacking energy: -143.553 Base-Backbone interact. energy: -1.151 local terms energy: -135.013509 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 1.480 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -468.631732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.631732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.678294 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -133.496 Base-Backbone interact. energy: -0.291 local terms energy: -124.481704 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 3.047 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.479463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.479463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.935917 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.002 local terms energy: -187.760407 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -565.609324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319752 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -170.300 Base-Backbone interact. energy: -1.774 local terms energy: -171.076851 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -561.597151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075783 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.087 local terms energy: -169.404642 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 1.479 (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: 166 Temperature: 1.050000 Total energy: -545.804777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287530 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.037 local terms energy: -157.120506 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -529.962303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.962303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.669626 (E_RNA) where: Base-Base interactions energy: -381.835 where: short stacking energy: -155.623 Base-Backbone interact. energy: 1.667 local terms energy: -151.501959 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 1.707 (S_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: -527.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124959 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -156.187 Base-Backbone interact. energy: -2.634 local terms energy: -159.303955 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -41.609 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -482.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720214 (E_RNA) where: Base-Base interactions energy: -345.296 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.195 local terms energy: -137.228565 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.679 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -487.615150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.615150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946154 (E_RNA) where: Base-Base interactions energy: -342.020 where: short stacking energy: -140.459 Base-Backbone interact. energy: -0.478 local terms energy: -147.448437 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 2.331 (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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -470.769038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663048 (E_RNA) where: Base-Base interactions energy: -351.683 where: short stacking energy: -154.026 Base-Backbone interact. energy: 3.784 local terms energy: -124.764675 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -424.211479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.211479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.895640 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -116.268 Base-Backbone interact. energy: 1.067 local terms energy: -117.576659 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -602.466466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.466466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649623 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -181.235 Base-Backbone interact. energy: -1.163 local terms energy: -177.377660 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -575.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692540 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.218 local terms energy: -168.406391 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -564.773102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128821 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.616 local terms energy: -156.484009 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 2.356 (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: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -539.127762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925577 (E_RNA) where: Base-Base interactions energy: -377.479 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.690 local terms energy: -162.757174 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. 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: -518.809995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135869 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.953 local terms energy: -149.913753 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -512.481032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.481032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.505994 (E_RNA) where: Base-Base interactions energy: -359.980 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.701 local terms energy: -152.825290 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -504.445917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.406041 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.958 local terms energy: -143.043623 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -498.799648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016202 (E_RNA) where: Base-Base interactions energy: -353.785 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.547 local terms energy: -148.684694 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 4.217 (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: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -462.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.508848 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.421 local terms energy: -137.644800 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.087 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: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -443.294239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.294239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.647324 (E_RNA) where: Base-Base interactions energy: -312.083 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.875 local terms energy: -130.689096 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -33.126 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.562773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070846 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -182.629 Base-Backbone interact. energy: -0.099 local terms energy: -176.700216 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 2.508 (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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -567.415293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607152 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.135 local terms energy: -166.559803 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 2.192 (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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -557.156029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626355 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -175.832 Base-Backbone interact. energy: -0.687 local terms energy: -170.120087 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -548.225502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.225502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272703 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.147 local terms energy: -155.344533 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 3.047 (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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.319791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802962 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -179.489 Base-Backbone interact. energy: -0.022 local terms energy: -155.788103 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.534 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -524.502620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.781970 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.208 local terms energy: -148.681325 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -513.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.535926 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.217 local terms energy: -139.617122 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -497.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.050726 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -147.561 Base-Backbone interact. energy: -0.800 local terms energy: -148.012219 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -462.971100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.971100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.824076 (E_RNA) where: Base-Base interactions energy: -337.300 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.222 local terms energy: -127.302047 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 1.853 (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: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -459.229839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.229839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.318653 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.872 local terms energy: -133.120231 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -29.443 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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.171088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.171088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637155 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.457 local terms energy: -182.423155 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -573.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574744 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.778 local terms energy: -154.673366 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -556.582645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408791 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.601 local terms energy: -163.462486 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 1.826 (S_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: 169 Temperature: 1.050000 Total energy: -540.990098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.990098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861898 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -157.148 Base-Backbone interact. energy: -1.318 local terms energy: -161.461370 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -533.099494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374668 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -159.346 Base-Backbone interact. energy: -1.136 local terms energy: -149.453579 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.581 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -505.543716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.543716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.308386 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.959 local terms energy: -146.588163 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.765 (S_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: -509.298512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406429 (E_RNA) where: Base-Base interactions energy: -360.862 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.098 local terms energy: -149.445848 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.108 (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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -473.703967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.072808 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -130.272 Base-Backbone interact. energy: -1.224 local terms energy: -127.749796 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -40.066 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -474.398528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.398528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.677705 (E_RNA) where: Base-Base interactions energy: -332.098 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.360 local terms energy: -144.219542 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 2.279 (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: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -452.515547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105771 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -127.282 Base-Backbone interact. energy: -0.589 local terms energy: -139.490550 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -582.669415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185922 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.493 local terms energy: -158.650891 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 5.517 (S_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: 170 Temperature: 0.950000 Total energy: -588.073921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742587 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.051 local terms energy: -181.500294 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 2.669 (S_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: 170 Temperature: 1.000000 Total energy: -546.252167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208927 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.511 local terms energy: -147.564478 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.957 (S_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: 170 Temperature: 1.050000 Total energy: -527.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045295 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.197 local terms energy: -160.984020 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 2.041 (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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -521.118654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.118654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.426662 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.819 local terms energy: -158.148781 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -41.340 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -536.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.034661 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -161.817 Base-Backbone interact. energy: -1.116 local terms energy: -148.317555 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 2.296 (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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -503.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597647 (E_RNA) where: Base-Base interactions energy: -363.630 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.826 local terms energy: -139.141315 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -477.402932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.336024 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -138.016 Base-Backbone interact. energy: -2.074 local terms energy: -133.839652 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -478.458949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.458949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837120 (E_RNA) where: Base-Base interactions energy: -335.817 where: short stacking energy: -135.181 Base-Backbone interact. energy: -0.353 local terms energy: -142.667409 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -447.782393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.782393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.461193 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -126.985 Base-Backbone interact. energy: -1.580 local terms energy: -117.112119 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -590.642489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125004 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.373 local terms energy: -171.964099 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -578.592440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745053 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.177 local terms energy: -171.609887 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 2.153 (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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -547.896209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455988 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -166.345 Base-Backbone interact. energy: 0.894 local terms energy: -159.368394 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.560 (S_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: 171 Temperature: 1.050000 Total energy: -534.000818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.000818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056332 (E_RNA) where: Base-Base interactions energy: -372.210 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.409 local terms energy: -163.437658 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 2.056 (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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -545.947948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484098 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -164.552 Base-Backbone interact. energy: -1.172 local terms energy: -163.062977 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -535.369394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.685575 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -171.470 Base-Backbone interact. energy: 0.067 local terms energy: -158.682224 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -497.426401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342512 (E_RNA) where: Base-Base interactions energy: -357.199 where: short stacking energy: -149.216 Base-Backbone interact. energy: -1.069 local terms energy: -141.074226 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -503.511257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.511257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440095 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.394 local terms energy: -137.302197 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -457.845796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.845796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.349365 (E_RNA) where: Base-Base interactions energy: -337.208 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.700 local terms energy: -124.441370 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -465.352305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.352305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.170739 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -140.523 Base-Backbone interact. energy: 0.204 local terms energy: -121.512362 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.818 (S_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: 172 Temperature: 0.900000 Total energy: -596.535227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.874431 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.666 local terms energy: -174.132134 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -574.532286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052753 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -157.373 Base-Backbone interact. energy: -1.677 local terms energy: -166.145876 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 1.520 (S_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: 172 Temperature: 1.000000 Total energy: -554.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018524 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.161 local terms energy: -168.534868 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 1.793 (S_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: 172 Temperature: 1.050000 Total energy: -567.349307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927331 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -181.946 Base-Backbone interact. energy: -1.688 local terms energy: -169.277137 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -54.771 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -518.362806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.362806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239445 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.275 local terms energy: -143.344694 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -529.795756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.964162 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -153.169 Base-Backbone interact. energy: 1.311 local terms energy: -153.509752 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -39.583 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -513.041985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.041985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347416 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -171.072 Base-Backbone interact. energy: -3.143 local terms energy: -137.923413 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -474.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.143804 (E_RNA) where: Base-Base interactions energy: -342.134 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.609 local terms energy: -134.401447 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -457.071483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.071483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213284 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.054 local terms energy: -136.597209 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 2.142 (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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -460.318712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.318712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.479360 (E_RNA) where: Base-Base interactions energy: -311.962 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.697 local terms energy: -149.820318 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 2.161 (S_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: 173 Temperature: 0.900000 Total energy: -598.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771567 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.220 local terms energy: -171.389295 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -581.538576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486663 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.365 local terms energy: -170.630977 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 4.948 (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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -556.084613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169400 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -164.819 Base-Backbone interact. energy: -1.378 local terms energy: -168.677469 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -553.697513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.697513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313454 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -172.256 Base-Backbone interact. energy: -1.887 local terms energy: -158.435100 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -543.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574681 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -158.589 Base-Backbone interact. energy: -2.004 local terms energy: -163.009239 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -531.981281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.179348 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -158.956 Base-Backbone interact. energy: -1.735 local terms energy: -139.178945 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -43.388 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -499.696660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.696660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849876 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.248 local terms energy: -141.019786 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -489.679392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096697 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.226 local terms energy: -132.323144 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -37.006 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -444.979563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.979563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.582653 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -124.833 Base-Backbone interact. energy: -1.442 local terms energy: -138.720441 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -465.538751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.538751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.774599 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.601 local terms energy: -129.076204 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -586.180588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.354024 (E_RNA) where: Base-Base interactions energy: -418.072 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.446 local terms energy: -170.836054 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 3.173 (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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -570.846616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.846616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610215 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.969 local terms energy: -165.780874 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -545.234990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367636 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.321 local terms energy: -160.388865 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 1.133 (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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -551.176590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.176590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186518 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -175.705 Base-Backbone interact. energy: -1.848 local terms energy: -160.504570 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 2.010 (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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -527.333580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.693811 (E_RNA) where: Base-Base interactions energy: -379.074 where: short stacking energy: -157.834 Base-Backbone interact. energy: -1.360 local terms energy: -147.259761 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -43.403 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -510.421741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.597224 (E_RNA) where: Base-Base interactions energy: -362.201 where: short stacking energy: -140.983 Base-Backbone interact. energy: -1.168 local terms energy: -148.228279 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -490.578985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.528047 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.082 local terms energy: -144.898069 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.949 (S_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: 174 Temperature: 1.250000 Total energy: -488.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.118282 (E_RNA) where: Base-Base interactions energy: -340.251 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.782 local terms energy: -150.085041 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 2.435 (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: 174 Temperature: 1.300000 Total energy: -468.669294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.669294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.033418 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.909 local terms energy: -124.702879 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 1.364 (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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -478.706849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.706849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.734414 (E_RNA) where: Base-Base interactions energy: -338.423 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.729 local terms energy: -141.581958 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 2.028 (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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -593.717880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.717880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873835 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.103 local terms energy: -170.099874 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 3.156 (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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -576.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716055 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.885 local terms energy: -161.234209 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -42.732 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -575.195694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526639 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -173.500 Base-Backbone interact. energy: 0.148 local terms energy: -163.641102 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -512.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.215273 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.175 local terms energy: -135.875053 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -536.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207264 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.747 local terms energy: -152.664289 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -40.068 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -513.098668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879474 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -155.592 Base-Backbone interact. energy: -1.066 local terms energy: -148.754216 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -39.890 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -514.106716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.688911 (E_RNA) where: Base-Base interactions energy: -357.190 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.394 local terms energy: -157.105756 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -38.481 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -483.826154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.826154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246201 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -147.047 Base-Backbone interact. energy: 0.016 local terms energy: -135.281982 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -457.016971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.016971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722185 (E_RNA) where: Base-Base interactions energy: -343.254 where: short stacking energy: -133.793 Base-Backbone interact. energy: -1.206 local terms energy: -113.262327 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -439.668207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.668207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733281 (E_RNA) where: Base-Base interactions energy: -318.995 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.869 local terms energy: -121.868800 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 2.065 (S_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: 176 Temperature: 0.900000 Total energy: -586.301427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660513 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.441 local terms energy: -161.933272 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -574.944902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919912 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.727 local terms energy: -173.953149 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -574.904168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351762 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -170.767 Base-Backbone interact. energy: -1.700 local terms energy: -173.268885 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -543.419350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.797606 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.145 local terms energy: -155.910965 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -519.591340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973024 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.707 local terms energy: -150.211806 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -511.248436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.035110 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.262 local terms energy: -131.805283 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -35.376 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -483.997324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402053 (E_RNA) where: Base-Base interactions energy: -346.935 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.752 local terms energy: -136.715554 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -30.461 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -481.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.329341 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.350 local terms energy: -139.268439 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -32.579 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -500.258166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.781382 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -156.236 Base-Backbone interact. energy: 0.110 local terms energy: -147.824457 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 1.523 (S_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: 176 Temperature: 1.350000 Total energy: -459.435415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.435415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.885718 (E_RNA) where: Base-Base interactions energy: -329.819 where: short stacking energy: -139.444 Base-Backbone interact. energy: 0.201 local terms energy: -131.267908 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -588.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864880 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.541 local terms energy: -164.169109 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -589.017286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440678 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.620 local terms energy: -191.970967 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -572.570729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168588 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.803 local terms energy: -162.443214 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.598 (S_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: 177 Temperature: 1.050000 Total energy: -546.108358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.108358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920941 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.792 local terms energy: -159.279203 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -528.190020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.190020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489200 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.440 local terms energy: -152.435980 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -507.170101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858727 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.427 local terms energy: -141.870341 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -478.249539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.100045 (E_RNA) where: Base-Base interactions energy: -344.755 where: short stacking energy: -139.293 Base-Backbone interact. energy: -1.494 local terms energy: -132.851748 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.851 (S_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: 177 Temperature: 1.250000 Total energy: -502.551611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348997 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.832 local terms energy: -148.842023 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -461.086437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.134158 (E_RNA) where: Base-Base interactions energy: -324.156 where: short stacking energy: -145.201 Base-Backbone interact. energy: -1.837 local terms energy: -137.140839 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 2.048 (S_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: 177 Temperature: 1.350000 Total energy: -468.433967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.433967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.150478 (E_RNA) where: Base-Base interactions energy: -330.671 where: short stacking energy: -134.761 Base-Backbone interact. energy: -1.022 local terms energy: -138.457687 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -590.417611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756102 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -168.523 Base-Backbone interact. energy: -1.511 local terms energy: -171.021170 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -573.740503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189942 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -167.929 Base-Backbone interact. energy: -1.168 local terms energy: -179.959319 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -555.899586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.899586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097474 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.438 local terms energy: -149.454082 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -554.409340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324059 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -169.384 Base-Backbone interact. energy: -1.915 local terms energy: -148.156683 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -522.624763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.112379 (E_RNA) where: Base-Base interactions energy: -365.575 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.237 local terms energy: -158.299896 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -505.750740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.033783 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.264 local terms energy: -137.083416 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 3.283 (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: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -479.314605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.314605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.884198 (E_RNA) where: Base-Base interactions energy: -353.381 where: short stacking energy: -146.376 Base-Backbone interact. energy: -0.307 local terms energy: -127.196151 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -462.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881101 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.856 local terms energy: -121.605826 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -471.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.099233 (E_RNA) where: Base-Base interactions energy: -343.700 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.355 local terms energy: -129.044834 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 1.493 (S_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: 178 Temperature: 1.350000 Total energy: -446.481399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.481399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.333016 (E_RNA) where: Base-Base interactions energy: -321.044 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.306 local terms energy: -126.983294 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -583.749804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.781608 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.306 local terms energy: -166.546637 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 2.032 (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: 179 Temperature: 0.950000 Total energy: -561.799631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.820477 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -176.852 Base-Backbone interact. energy: -3.134 local terms energy: -167.386927 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 2.021 (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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -572.711844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.051674 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -184.329 Base-Backbone interact. energy: -0.258 local terms energy: -167.825046 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 3.340 (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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.457164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766646 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -163.757 Base-Backbone interact. energy: -2.439 local terms energy: -151.029659 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 3.309 (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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -510.793335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.108996 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -153.324 Base-Backbone interact. energy: -1.201 local terms energy: -143.346474 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -511.249410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.733313 (E_RNA) where: Base-Base interactions energy: -349.424 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.788 local terms energy: -162.521096 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -495.418528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.418528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.867804 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.416 local terms energy: -138.523182 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -479.411984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.411984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015570 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.506 local terms energy: -133.653869 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -465.160408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.160408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.142005 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.812 local terms energy: -137.146072 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.982 (S_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: 179 Temperature: 1.350000 Total energy: -446.537142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.537142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.498148 (E_RNA) where: Base-Base interactions energy: -315.300 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.279 local terms energy: -131.919823 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -564.908566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.853111 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -182.444 Base-Backbone interact. energy: -0.409 local terms energy: -157.234442 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -567.170956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.844292 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.684 local terms energy: -163.166603 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -576.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456266 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.898 local terms energy: -178.579914 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 2.069 (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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -560.228838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398226 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -157.407 Base-Backbone interact. energy: -1.968 local terms energy: -164.096261 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 1.169 (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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -519.967859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.967859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405386 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.586 local terms energy: -156.697966 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -501.328983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.328983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519680 (E_RNA) where: Base-Base interactions energy: -348.653 where: short stacking energy: -139.280 Base-Backbone interact. energy: -1.295 local terms energy: -152.571780 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 1.191 (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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -481.253413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.253413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555499 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.802 local terms energy: -138.943747 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -482.393246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.443956 (E_RNA) where: Base-Base interactions energy: -344.170 where: short stacking energy: -143.882 Base-Backbone interact. energy: -1.534 local terms energy: -140.739927 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -495.365606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.365606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500405 (E_RNA) where: Base-Base interactions energy: -361.554 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.751 local terms energy: -135.195235 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 2.135 (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: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -445.354440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.492421 (E_RNA) where: Base-Base interactions energy: -308.337 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.375 local terms energy: -137.780611 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -577.204050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064929 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.945 local terms energy: -170.200091 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -587.880700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918351 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.322 local terms energy: -171.547658 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 1.038 (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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550461 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.836 local terms energy: -160.666563 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -556.388882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.575379 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -180.556 Base-Backbone interact. energy: -0.024 local terms energy: -154.589980 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 3.186 (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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -520.908435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798184 (E_RNA) where: Base-Base interactions energy: -376.559 where: short stacking energy: -164.306 Base-Backbone interact. energy: 0.317 local terms energy: -145.557069 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.731 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -501.392655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.833115 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.956 local terms energy: -145.459620 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.440 (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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -502.443907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.443907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.149824 (E_RNA) where: Base-Base interactions energy: -360.844 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.729 local terms energy: -141.576533 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -494.125657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.125657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.044422 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.225 local terms energy: -142.885592 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 1.919 (S_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: -463.889700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.889700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.754664 (E_RNA) where: Base-Base interactions energy: -326.500 where: short stacking energy: -134.031 Base-Backbone interact. energy: -1.190 local terms energy: -138.064000 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -455.288281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.288281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.491544 (E_RNA) where: Base-Base interactions energy: -332.893 where: short stacking energy: -129.415 Base-Backbone interact. energy: -2.297 local terms energy: -120.301286 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -588.266613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829084 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -179.406 Base-Backbone interact. energy: -0.274 local terms energy: -174.986892 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -575.043475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.043475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157220 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -180.910 Base-Backbone interact. energy: -0.166 local terms energy: -172.433245 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -43.397 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: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -551.020509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598988 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -160.456 Base-Backbone interact. energy: -2.257 local terms energy: -159.814934 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -512.056102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.056102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944769 (E_RNA) where: Base-Base interactions energy: -360.159 where: short stacking energy: -145.872 Base-Backbone interact. energy: -0.843 local terms energy: -151.942247 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -536.001157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.001157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121932 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.340 local terms energy: -158.764968 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.745837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.745837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791539 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.692 local terms energy: -152.510290 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -506.390854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.390854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.757969 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.096 local terms energy: -152.064149 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 1.367 (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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -479.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.906467 (E_RNA) where: Base-Base interactions energy: -348.285 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.418 local terms energy: -131.203859 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -37.667 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -450.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.641131 (E_RNA) where: Base-Base interactions energy: -328.325 where: short stacking energy: -129.872 Base-Backbone interact. energy: -0.186 local terms energy: -125.130824 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 3.355 (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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -445.650995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.650995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.901449 (E_RNA) where: Base-Base interactions energy: -327.844 where: short stacking energy: -136.760 Base-Backbone interact. energy: 0.282 local terms energy: -118.339812 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -30.920 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -602.757956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802556 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.297 local terms energy: -175.024530 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 3.045 (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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -570.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181275 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.158 local terms energy: -162.647822 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.877 (S_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: 183 Temperature: 1.000000 Total energy: -564.193835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649171 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.685 local terms energy: -166.190049 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -530.930458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.930458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642957 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.034 local terms energy: -162.259217 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -525.685283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.685283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952641 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -153.958 Base-Backbone interact. energy: -1.339 local terms energy: -147.338785 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 1.267 (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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -489.250439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.250439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.404946 (E_RNA) where: Base-Base interactions energy: -338.474 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.559 local terms energy: -151.371847 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.155 (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: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -500.780057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.548373 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -164.657 Base-Backbone interact. energy: -1.899 local terms energy: -133.051888 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -478.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961632 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -144.608 Base-Backbone interact. energy: -1.033 local terms energy: -144.333257 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.887 (S_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: 183 Temperature: 1.300000 Total energy: -480.000436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.000436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.114342 (E_RNA) where: Base-Base interactions energy: -350.535 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.532 local terms energy: -131.047383 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -442.697470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.270529 (E_RNA) where: Base-Base interactions energy: -314.257 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.143 local terms energy: -128.869898 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -32.177 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -588.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077472 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.111 local terms energy: -174.148987 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 2.194 (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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -589.640976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687242 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.282 local terms energy: -171.263424 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 2.046 (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: 184 Temperature: 1.000000 Total energy: -541.866678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.818671 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -158.161 Base-Backbone interact. energy: -1.002 local terms energy: -154.079162 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -526.746594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970637 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.035 local terms energy: -161.363989 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.224 (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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -498.014419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.014419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.465497 (E_RNA) where: Base-Base interactions energy: -357.302 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.037 local terms energy: -141.125872 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -36.847 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -514.194846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.194846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.420512 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.988 local terms energy: -141.896962 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -519.439376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.439376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.649660 (E_RNA) where: Base-Base interactions energy: -359.313 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.912 local terms energy: -161.424745 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 2.210 (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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -490.598220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.598220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.555825 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -142.186 Base-Backbone interact. energy: 0.246 local terms energy: -144.873905 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -466.658301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.594600 (E_RNA) where: Base-Base interactions energy: -330.710 where: short stacking energy: -133.331 Base-Backbone interact. energy: -1.865 local terms energy: -137.018966 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 2.936 (S_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: 184 Temperature: 1.350000 Total energy: -465.910293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.910293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.155536 (E_RNA) where: Base-Base interactions energy: -334.628 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.382 local terms energy: -131.145078 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.869 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -595.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227557 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -177.445 Base-Backbone interact. energy: -0.134 local terms energy: -170.978023 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -582.487470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129618 (E_RNA) where: Base-Base interactions energy: -411.890 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.875 local terms energy: -171.364668 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -526.455182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.455182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161529 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.606 local terms energy: -158.602864 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -531.764376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.764376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.037110 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.223 local terms energy: -145.313522 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -518.154071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.154071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968062 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.121 local terms energy: -163.651168 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -519.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.933172 (E_RNA) where: Base-Base interactions energy: -355.805 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.255 local terms energy: -163.873098 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -497.223281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129717 (E_RNA) where: Base-Base interactions energy: -357.175 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.397 local terms energy: -140.557916 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -36.607 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -486.701258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.701258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.509395 (E_RNA) where: Base-Base interactions energy: -358.291 where: short stacking energy: -152.334 Base-Backbone interact. energy: 0.110 local terms energy: -131.327988 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -464.242609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.242609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.965146 (E_RNA) where: Base-Base interactions energy: -346.706 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.292 local terms energy: -117.967047 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -35.540 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -451.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.004805 (E_RNA) where: Base-Base interactions energy: -329.806 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.463 local terms energy: -122.735168 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -592.450523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880052 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -173.758 Base-Backbone interact. energy: 0.487 local terms energy: -178.730518 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -584.750425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352255 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.355 local terms energy: -165.399160 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -541.736296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957857 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.021 local terms energy: -163.301027 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -561.157183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413544 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.607 local terms energy: -155.012310 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -521.197877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034617 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -155.145 Base-Backbone interact. energy: -1.443 local terms energy: -144.893267 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -507.882032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.882032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.564389 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.495 local terms energy: -156.386111 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 3.682 (S_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: 186 Temperature: 1.200000 Total energy: -495.474033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.474033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.769591 (E_RNA) where: Base-Base interactions energy: -356.753 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.304 local terms energy: -140.712109 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -480.878715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.878715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.425963 (E_RNA) where: Base-Base interactions energy: -349.753 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.631 local terms energy: -131.041970 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -31.190 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -471.619419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.866591 (E_RNA) where: Base-Base interactions energy: -341.404 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.676 local terms energy: -130.786575 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 1.247 (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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -441.832878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.866948 (E_RNA) where: Base-Base interactions energy: -299.409 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.100 local terms energy: -144.357808 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 2.034 (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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -572.227024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.227024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339931 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -170.732 Base-Backbone interact. energy: -2.142 local terms energy: -169.455860 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 2.113 (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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -576.962174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557476 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -189.060 Base-Backbone interact. energy: -0.054 local terms energy: -173.828000 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -572.079377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068047 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.986 local terms energy: -166.265501 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. 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: -528.505953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.549568 (E_RNA) where: Base-Base interactions energy: -375.103 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.658 local terms energy: -154.788331 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 2.044 (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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -537.695475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.695475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307552 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -162.431 Base-Backbone interact. energy: -3.447 local terms energy: -145.770241 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -486.295365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.295365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.208780 (E_RNA) where: Base-Base interactions energy: -345.694 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.260 local terms energy: -142.254630 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.913 (S_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: 187 Temperature: 1.200000 Total energy: -515.447920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.595970 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -152.324 Base-Backbone interact. energy: 0.382 local terms energy: -157.225595 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 2.148 (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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -487.011339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.358184 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.187 local terms energy: -124.330428 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.347 (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: 187 Temperature: 1.300000 Total energy: -479.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577286 (E_RNA) where: Base-Base interactions energy: -348.879 where: short stacking energy: -138.513 Base-Backbone interact. energy: -1.228 local terms energy: -131.469540 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 2.069 (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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -448.578773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.578773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730469 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -144.588 Base-Backbone interact. energy: -0.194 local terms energy: -120.112456 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -582.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610297 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -160.525 Base-Backbone interact. energy: -1.300 local terms energy: -166.664741 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. 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: -569.559951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086401 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -175.709 Base-Backbone interact. energy: -0.788 local terms energy: -167.502119 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -586.085793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340233 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.281 local terms energy: -169.669057 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 2.254 (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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -526.283477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.283477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953171 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.169 local terms energy: -158.184610 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 1.670 (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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -520.975241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476803 (E_RNA) where: Base-Base interactions energy: -377.587 where: short stacking energy: -135.838 Base-Backbone interact. energy: -2.513 local terms energy: -144.377292 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 3.502 (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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -496.912516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.116372 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -160.714 Base-Backbone interact. energy: 1.227 local terms energy: -139.774485 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 1.204 (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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -488.233785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.233785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269793 (E_RNA) where: Base-Base interactions energy: -341.626 where: short stacking energy: -137.450 Base-Backbone interact. energy: 0.378 local terms energy: -150.021344 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -501.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147026 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.197 local terms energy: -145.615935 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -456.942517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.942517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.734403 (E_RNA) where: Base-Base interactions energy: -342.976 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.503 local terms energy: -114.255802 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -463.127770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.127770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.054808 (E_RNA) where: Base-Base interactions energy: -344.552 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.237 local terms energy: -122.265431 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 3.927 (S_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: 189 Temperature: 0.900000 Total energy: -597.396181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291235 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.041 local terms energy: -179.254585 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -574.636080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.636080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511503 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.412 local terms energy: -160.160608 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 2.875 (S_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: 189 Temperature: 1.000000 Total energy: -573.619106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.619106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698943 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -180.040 Base-Backbone interact. energy: -1.090 local terms energy: -173.342163 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 3.080 (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: 189 Temperature: 1.050000 Total energy: -551.411490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.411490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134351 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.106 local terms energy: -150.509537 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -516.093042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548629 (E_RNA) where: Base-Base interactions energy: -365.458 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.745 local terms energy: -152.346005 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 2.456 (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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -498.543181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.543181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351565 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.225 local terms energy: -141.258201 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 3.808 (S_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: 189 Temperature: 1.200000 Total energy: -500.775799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.775799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353031 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.480 local terms energy: -136.173672 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 3.577 (S_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: -502.396604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485593 (E_RNA) where: Base-Base interactions energy: -349.054 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.384 local terms energy: -155.047421 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 2.089 (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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -453.757416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.757416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.683129 (E_RNA) where: Base-Base interactions energy: -328.405 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.628 local terms energy: -128.650339 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -446.855833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.855833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.730317 (E_RNA) where: Base-Base interactions energy: -322.374 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.649 local terms energy: -124.707416 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -33.192 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -591.797908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377272 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -169.566 Base-Backbone interact. energy: -1.119 local terms energy: -172.761478 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -580.262214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.262214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798155 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -163.045 Base-Backbone interact. energy: -1.038 local terms energy: -165.077332 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 1.536 (S_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: 190 Temperature: 1.000000 Total energy: -524.105714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.105714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870725 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.679 local terms energy: -160.286099 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 2.765 (S_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: 190 Temperature: 1.050000 Total energy: -540.122707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668683 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.141 local terms energy: -156.139803 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -524.001317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.001317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.914717 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.980 local terms energy: -163.622783 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -504.965675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467960 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.264 local terms energy: -131.592079 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 1.502 (S_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: 190 Temperature: 1.200000 Total energy: -493.733266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.733266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.731274 (E_RNA) where: Base-Base interactions energy: -351.582 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.227 local terms energy: -144.923097 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -494.239753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.239753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290687 (E_RNA) where: Base-Base interactions energy: -352.659 where: short stacking energy: -148.391 Base-Backbone interact. energy: -1.022 local terms energy: -142.609597 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -466.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.422383 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -144.106 Base-Backbone interact. energy: 0.926 local terms energy: -135.626262 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 2.538 (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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -411.695244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.695244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654739 (E_RNA) where: Base-Base interactions energy: -298.396 where: short stacking energy: -113.624 Base-Backbone interact. energy: 0.703 local terms energy: -117.961219 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 3.959 (S_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: 191 Temperature: 0.900000 Total energy: -598.946452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651447 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.149 local terms energy: -176.705092 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -578.230575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458250 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.208 local terms energy: -162.537719 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 2.228 (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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -542.280107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.280107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303161 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.414 local terms energy: -163.347647 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -557.340036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.867350 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.106 local terms energy: -150.646141 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -525.570827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.564963 (E_RNA) where: Base-Base interactions energy: -373.517 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.140 local terms energy: -153.908940 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 1.994 (S_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: 191 Temperature: 1.150000 Total energy: -486.177521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454475 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -143.260 Base-Backbone interact. energy: -1.030 local terms energy: -136.617597 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -509.444062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.444062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977977 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.806 local terms energy: -151.707882 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -477.470919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.470919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.746760 (E_RNA) where: Base-Base interactions energy: -325.700 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.006 local terms energy: -156.040307 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 4.276 (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: 191 Temperature: 1.300000 Total energy: -484.071371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.064046 (E_RNA) where: Base-Base interactions energy: -339.111 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.950 local terms energy: -148.002826 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -437.903507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.903507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.528977 (E_RNA) where: Base-Base interactions energy: -313.106 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.286 local terms energy: -128.136993 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -586.889993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768257 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.998 local terms energy: -168.098832 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 1.878 (S_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: 192 Temperature: 0.950000 Total energy: -586.623137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061962 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.734 local terms energy: -159.058181 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -556.651082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.149747 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.517 local terms energy: -157.535361 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -509.886645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171090 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.790 local terms energy: -146.718902 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 3.284 (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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -549.436822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088039 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.686 local terms energy: -160.838214 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 2.651 (S_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: 192 Temperature: 1.150000 Total energy: -496.966734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.966734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.249238 (E_RNA) where: Base-Base interactions energy: -351.522 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.491 local terms energy: -148.235895 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 3.283 (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: 192 Temperature: 1.200000 Total energy: -495.167876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.167876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.523469 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.741 local terms energy: -135.522435 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -504.118111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.118111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271751 (E_RNA) where: Base-Base interactions energy: -371.819 where: short stacking energy: -146.225 Base-Backbone interact. energy: 1.202 local terms energy: -136.654730 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 3.154 (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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -480.957400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.621022 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.831 local terms energy: -130.889598 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -457.857847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.890525 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -125.809 Base-Backbone interact. energy: -1.308 local terms energy: -132.714893 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 2.033 (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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -587.193352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.193352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434870 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -175.521 Base-Backbone interact. energy: -0.804 local terms energy: -165.593987 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -588.818934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276668 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.376 local terms energy: -176.323050 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -566.562621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837911 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.040 local terms energy: -163.388994 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 1.275 (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: 193 Temperature: 1.050000 Total energy: -531.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.500378 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -149.394 Base-Backbone interact. energy: -1.091 local terms energy: -143.779219 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -522.249175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.249175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.635463 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -152.266 Base-Backbone interact. energy: 2.167 local terms energy: -156.172544 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -504.589966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.589966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728241 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.333 local terms energy: -152.418075 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 1.138 (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: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -509.242541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124559 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -152.930 Base-Backbone interact. energy: -1.774 local terms energy: -155.589302 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 3.882 (S_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: 193 Temperature: 1.250000 Total energy: -487.424688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.424688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.202046 (E_RNA) where: Base-Base interactions energy: -347.221 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.395 local terms energy: -141.586235 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. 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: -464.324266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.324266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.329207 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -129.182 Base-Backbone interact. energy: -1.606 local terms energy: -137.896964 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -467.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.773687 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.061 local terms energy: -135.640119 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 1.250 (S_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: 194 Temperature: 0.900000 Total energy: -582.629266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094540 (E_RNA) where: Base-Base interactions energy: -428.676 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.301 local terms energy: -155.117098 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -578.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909503 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.553 local terms energy: -171.378415 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -538.979103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.979103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.175436 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -157.226 Base-Backbone interact. energy: -1.278 local terms energy: -145.783933 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -575.985995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903488 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.144 local terms energy: -178.994277 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -509.367517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.367517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901666 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.571 local terms energy: -148.149261 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -517.175283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.175283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.661237 (E_RNA) where: Base-Base interactions energy: -368.054 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.167 local terms energy: -153.439740 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 4.486 (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: 194 Temperature: 1.200000 Total energy: -506.233381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.842292 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.638 local terms energy: -137.889156 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -489.568139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.568139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857620 (E_RNA) where: Base-Base interactions energy: -374.833 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.226 local terms energy: -116.799350 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -461.102454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.102454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.818372 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -129.344 Base-Backbone interact. energy: -0.733 local terms energy: -141.422888 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -437.337018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.337018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.990904 (E_RNA) where: Base-Base interactions energy: -329.441 where: short stacking energy: -131.211 Base-Backbone interact. energy: 1.884 local terms energy: -113.433465 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -582.181848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351218 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.125 local terms energy: -165.475535 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 3.169 (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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -584.265923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469014 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.628 local terms energy: -166.516407 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 3.203 (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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475329 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -170.695 Base-Backbone interact. energy: -1.024 local terms energy: -154.579615 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -564.234188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911956 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -178.045 Base-Backbone interact. energy: -1.026 local terms energy: -160.000154 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -516.504281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.504281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.880583 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.358 local terms energy: -146.569901 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -525.320321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.320321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101211 (E_RNA) where: Base-Base interactions energy: -362.745 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.213 local terms energy: -166.143819 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 3.781 (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: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -501.231469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.231469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.819449 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -152.655 Base-Backbone interact. energy: -1.633 local terms energy: -142.654033 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -481.105232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.105232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.470575 (E_RNA) where: Base-Base interactions energy: -351.142 where: short stacking energy: -133.550 Base-Backbone interact. energy: -1.645 local terms energy: -130.683143 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -471.258613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.450326 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.799 local terms energy: -124.867718 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -42.106 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -424.198908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.198908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.068132 (E_RNA) where: Base-Base interactions energy: -299.596 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.354 local terms energy: -127.118218 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -587.203304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.203304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689756 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -168.686 Base-Backbone interact. energy: -1.179 local terms energy: -173.091685 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -580.652937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091491 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.620 local terms energy: -155.897422 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -554.476647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809638 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -161.015 Base-Backbone interact. energy: -1.599 local terms energy: -144.649496 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -555.017449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.577512 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -166.113 Base-Backbone interact. energy: -1.402 local terms energy: -157.562868 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -541.626612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.473076 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.244 local terms energy: -159.328072 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -48.776 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -496.156696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.567431 (E_RNA) where: Base-Base interactions energy: -343.702 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.661 local terms energy: -152.203997 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.006 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: 196 Temperature: 1.200000 Total energy: -485.052023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927258 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.663 local terms energy: -139.237401 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -472.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.592390 (E_RNA) where: Base-Base interactions energy: -330.997 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.589 local terms energy: -143.006669 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -463.252264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.252264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507866 (E_RNA) where: Base-Base interactions energy: -343.439 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.799 local terms energy: -119.269656 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.803 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -438.016435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.016435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221228 (E_RNA) where: Base-Base interactions energy: -308.713 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.253 local terms energy: -130.255130 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -590.428036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487627 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -172.587 Base-Backbone interact. energy: -1.177 local terms energy: -165.452965 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 3.060 (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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -581.640261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413478 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.090 local terms energy: -174.350711 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 2.773 (S_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: 197 Temperature: 1.000000 Total energy: -550.315906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.315906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342837 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -152.460 Base-Backbone interact. energy: 0.500 local terms energy: -159.687472 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -552.959073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309274 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.796 local terms energy: -152.127388 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 1.350 (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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -536.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334356 (E_RNA) where: Base-Base interactions energy: -371.458 where: short stacking energy: -161.923 Base-Backbone interact. energy: -1.199 local terms energy: -166.677291 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 3.010 (S_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: -507.103746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220403 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.615 local terms energy: -129.300380 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 2.117 (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: 197 Temperature: 1.200000 Total energy: -502.569251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.750216 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -148.766 Base-Backbone interact. energy: -0.249 local terms energy: -139.749014 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -42.712 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -496.803886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.803886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.850588 (E_RNA) where: Base-Base interactions energy: -366.455 where: short stacking energy: -143.015 Base-Backbone interact. energy: 0.833 local terms energy: -133.228861 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -462.197441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.197441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.801422 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.275 local terms energy: -121.795455 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -42.614 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -431.936545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.936545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.091906 (E_RNA) where: Base-Base interactions energy: -305.072 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.803 local terms energy: -127.216959 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 1.155 (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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -592.306682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783413 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.148 local terms energy: -168.992896 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -589.165918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809357 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.561 local terms energy: -165.547744 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -563.366723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743595 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.620 local terms energy: -161.203535 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 3.377 (S_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: 198 Temperature: 1.050000 Total energy: -557.998314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.413241 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -167.489 Base-Backbone interact. energy: -1.337 local terms energy: -161.356492 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.415 (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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -527.603264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042909 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.141 local terms energy: -147.261634 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -519.737829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.161167 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.427 local terms energy: -159.920417 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -503.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.235502 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.440 local terms energy: -140.435786 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -475.979578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.979578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.076521 (E_RNA) where: Base-Base interactions energy: -342.132 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.973 local terms energy: -133.971251 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -485.947377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.947377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.741601 (E_RNA) where: Base-Base interactions energy: -344.761 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.373 local terms energy: -141.607417 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -43.292 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -425.605032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.605032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.791078 (E_RNA) where: Base-Base interactions energy: -306.630 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.752 local terms energy: -118.408142 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -14.213 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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -592.421556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030824 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -174.130 Base-Backbone interact. energy: -0.008 local terms energy: -172.250993 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -577.828742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.037380 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.411 local terms energy: -162.790890 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 2.209 (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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -587.800066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311906 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -175.969 Base-Backbone interact. energy: -1.091 local terms energy: -158.064908 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -541.918332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.918332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.148260 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.380 local terms energy: -160.195205 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 2.230 (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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -513.225473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.225473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.289553 (E_RNA) where: Base-Base interactions energy: -362.568 where: short stacking energy: -141.374 Base-Backbone interact. energy: -1.160 local terms energy: -152.561450 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 3.064 (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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.047354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012475 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.943 local terms energy: -143.317650 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 1.965 (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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -485.938011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783615 (E_RNA) where: Base-Base interactions energy: -344.208 where: short stacking energy: -129.415 Base-Backbone interact. energy: -0.140 local terms energy: -143.434983 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -476.514451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.514451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429674 (E_RNA) where: Base-Base interactions energy: -336.086 where: short stacking energy: -133.778 Base-Backbone interact. energy: -0.648 local terms energy: -140.695730 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -470.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236593 (E_RNA) where: Base-Base interactions energy: -344.049 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.100 local terms energy: -129.087335 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -440.880201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.880201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.225475 (E_RNA) where: Base-Base interactions energy: -317.104 where: short stacking energy: -124.654 Base-Backbone interact. energy: 0.575 local terms energy: -124.696374 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -589.347829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530981 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -170.180 Base-Backbone interact. energy: -1.165 local terms energy: -176.839704 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -572.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685693 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.142 local terms energy: -161.304221 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -571.854487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.854487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993172 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.098 local terms energy: -156.295752 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 3.139 (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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -533.029902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.029902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300016 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.621 local terms energy: -143.314109 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -37.369 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -496.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.420983 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.011 local terms energy: -134.099616 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -502.108331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.108331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310122 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.690 local terms energy: -154.933429 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 4.202 (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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -491.854983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.854983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.314067 (E_RNA) where: Base-Base interactions energy: -354.137 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.601 local terms energy: -139.575444 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 2.459 (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: 200 Temperature: 1.250000 Total energy: -478.520193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183309 (E_RNA) where: Base-Base interactions energy: -339.868 where: short stacking energy: -144.496 Base-Backbone interact. energy: 0.090 local terms energy: -140.405400 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -459.937548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.937548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.425973 (E_RNA) where: Base-Base interactions energy: -338.545 where: short stacking energy: -134.143 Base-Backbone interact. energy: -1.522 local terms energy: -121.359253 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -444.358557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.358557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.217462 (E_RNA) where: Base-Base interactions energy: -315.589 where: short stacking energy: -126.226 Base-Backbone interact. energy: 2.284 local terms energy: -131.912177 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -593.473801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564144 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -167.488 Base-Backbone interact. energy: -1.233 local terms energy: -169.525210 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 2.090 (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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -575.903310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.903310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.445860 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.198 local terms energy: -163.507504 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -567.910719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510291 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.712 local terms energy: -150.347059 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -531.137848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.137848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.684809 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -152.739 Base-Backbone interact. energy: 0.945 local terms energy: -150.299085 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -511.546401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.546401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162303 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.555 local terms energy: -134.573466 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -509.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721469 (E_RNA) where: Base-Base interactions energy: -351.260 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.648 local terms energy: -159.813913 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -492.984245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816537 (E_RNA) where: Base-Base interactions energy: -340.986 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.167 local terms energy: -152.663829 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -456.274162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.274162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025811 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.083 local terms energy: -122.739642 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -452.489290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.489290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.664568 (E_RNA) where: Base-Base interactions energy: -322.156 where: short stacking energy: -124.680 Base-Backbone interact. energy: 1.686 local terms energy: -133.194407 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -468.422040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.422040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840385 (E_RNA) where: Base-Base interactions energy: -327.561 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.332 local terms energy: -141.947396 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 1.418 (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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -595.166449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.564009 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.480 local terms energy: -175.244332 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -585.663204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132577 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -170.370 Base-Backbone interact. energy: -1.357 local terms energy: -167.688668 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 2.469 (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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -572.771991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163343 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.543 local terms energy: -148.500770 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -541.243734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287891 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -157.658 Base-Backbone interact. energy: -1.159 local terms energy: -154.789257 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 4.044 (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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -529.625198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682994 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.077 local terms energy: -144.466522 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 2.058 (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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -510.877703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.877703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.423977 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.410 local terms energy: -158.719450 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -492.082595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940603 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.399 local terms energy: -132.003246 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -485.225695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300010 (E_RNA) where: Base-Base interactions energy: -347.865 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.126 local terms energy: -137.308503 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -39.325 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -493.426723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.426723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064702 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -148.724 Base-Backbone interact. energy: 1.527 local terms energy: -149.732905 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -453.456648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.456648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.213971 (E_RNA) where: Base-Base interactions energy: -332.695 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.146 local terms energy: -122.372158 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 1.757 (S_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: 203 Temperature: 0.900000 Total energy: -592.553397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.525786 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.488 local terms energy: -178.005859 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -585.933278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965745 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.538 local terms energy: -158.989890 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 2.032 (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: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -573.796881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310825 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.471 local terms energy: -164.230364 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -550.240739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917128 (E_RNA) where: Base-Base interactions energy: -385.459 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.436 local terms energy: -165.022136 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -544.113481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376031 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.665 local terms energy: -149.990828 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 2.263 (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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -526.466601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.466601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314938 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.591 local terms energy: -149.330716 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -42.613 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -520.650385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.572549 (E_RNA) where: Base-Base interactions energy: -372.347 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.096 local terms energy: -151.128989 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 2.922 (S_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: 203 Temperature: 1.250000 Total energy: -489.128345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506507 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.864 local terms energy: -146.189744 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.378 (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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -462.968982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.431224 (E_RNA) where: Base-Base interactions energy: -329.589 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.558 local terms energy: -136.284133 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -468.163269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.163269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.572225 (E_RNA) where: Base-Base interactions energy: -328.828 where: short stacking energy: -129.840 Base-Backbone interact. energy: 0.530 local terms energy: -145.274379 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 5.409 (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: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -605.039005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.039005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013272 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.530 local terms energy: -164.224340 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 2.974 (S_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: 204 Temperature: 0.950000 Total energy: -578.818590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.629667 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -165.052 Base-Backbone interact. energy: -1.045 local terms energy: -163.828087 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -580.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358728 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.018 local terms energy: -169.270302 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -552.313339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.692643 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.811 local terms energy: -166.434591 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -512.368138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.259118 (E_RNA) where: Base-Base interactions energy: -353.694 where: short stacking energy: -144.939 Base-Backbone interact. energy: -2.365 local terms energy: -158.199710 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -490.059390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.565023 (E_RNA) where: Base-Base interactions energy: -346.475 where: short stacking energy: -144.791 Base-Backbone interact. energy: -1.597 local terms energy: -143.492894 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -503.526327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.346807 (E_RNA) where: Base-Base interactions energy: -349.400 where: short stacking energy: -152.164 Base-Backbone interact. energy: -1.134 local terms energy: -155.812659 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -488.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.372982 (E_RNA) where: Base-Base interactions energy: -341.255 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.371 local terms energy: -148.747309 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 1.680 (S_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: 204 Temperature: 1.300000 Total energy: -460.586921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.586921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079741 (E_RNA) where: Base-Base interactions energy: -329.586 where: short stacking energy: -134.984 Base-Backbone interact. energy: 1.116 local terms energy: -135.609931 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 3.493 (S_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: 204 Temperature: 1.350000 Total energy: -455.206960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.206960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.327378 (E_RNA) where: Base-Base interactions energy: -334.410 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.473 local terms energy: -120.445128 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -26.103 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -598.492321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.144588 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -173.537 Base-Backbone interact. energy: -1.862 local terms energy: -163.962944 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -583.454503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604023 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -176.351 Base-Backbone interact. energy: 1.315 local terms energy: -167.492888 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -574.414637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131736 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.303 local terms energy: -167.990508 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -561.164419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224675 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.022 local terms energy: -160.388430 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 3.060 (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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -541.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.160625 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -159.028 Base-Backbone interact. energy: 0.141 local terms energy: -155.233555 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 2.042 (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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -515.153022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.434227 (E_RNA) where: Base-Base interactions energy: -368.238 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.134 local terms energy: -150.062741 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -489.181234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.336993 (E_RNA) where: Base-Base interactions energy: -365.023 where: short stacking energy: -148.870 Base-Backbone interact. energy: -1.455 local terms energy: -128.858741 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -478.911179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751393 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -127.994 Base-Backbone interact. energy: -0.415 local terms energy: -149.835661 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -472.548465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.548465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.316915 (E_RNA) where: Base-Base interactions energy: -332.816 where: short stacking energy: -134.990 Base-Backbone interact. energy: 0.553 local terms energy: -141.054471 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -445.408975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.408975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.601024 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -112.390 Base-Backbone interact. energy: -1.336 local terms energy: -134.328990 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -591.478305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134261 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.322 local terms energy: -168.612866 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -590.070668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820235 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.913 local terms energy: -159.803042 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -580.208549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098411 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -179.262 Base-Backbone interact. energy: -0.786 local terms energy: -168.173029 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -48.586 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.787467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582606 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -179.626 Base-Backbone interact. energy: 0.062 local terms energy: -174.640001 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -513.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.441651 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.002 local terms energy: -156.077300 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -519.929803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.929803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.825281 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -148.269 Base-Backbone interact. energy: 1.743 local terms energy: -156.509243 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -42.827 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -494.343211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.343211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010917 (E_RNA) where: Base-Base interactions energy: -342.334 where: short stacking energy: -130.997 Base-Backbone interact. energy: -1.842 local terms energy: -151.835054 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.668 (S_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: 206 Temperature: 1.250000 Total energy: -475.887879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688701 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -129.248 Base-Backbone interact. energy: 2.519 local terms energy: -130.660882 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -498.621390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.691691 (E_RNA) where: Base-Base interactions energy: -343.754 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.437 local terms energy: -157.500707 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -452.204262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.204262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.885380 (E_RNA) where: Base-Base interactions energy: -324.131 where: short stacking energy: -127.319 Base-Backbone interact. energy: -1.118 local terms energy: -127.636012 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -588.264493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.435276 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.277 local terms energy: -178.566114 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -581.939971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155988 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.010 local terms energy: -169.139008 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -579.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.223500 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.239 local terms energy: -163.893444 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -563.928184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076090 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -178.467 Base-Backbone interact. energy: -0.229 local terms energy: -175.655506 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.894 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -521.928675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.928675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277431 (E_RNA) where: Base-Base interactions energy: -375.903 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.903 local terms energy: -148.471760 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 3.349 (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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -542.590936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.590936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444905 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.402 local terms energy: -168.609623 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 2.854 (S_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: 207 Temperature: 1.200000 Total energy: -518.079432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.079432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703492 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.327 local terms energy: -151.332396 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.917565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.917565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.741724 (E_RNA) where: Base-Base interactions energy: -346.802 where: short stacking energy: -137.378 Base-Backbone interact. energy: 0.103 local terms energy: -143.042786 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -473.983962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.983962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886886 (E_RNA) where: Base-Base interactions energy: -336.425 where: short stacking energy: -134.436 Base-Backbone interact. energy: -1.152 local terms energy: -139.310307 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 2.903 (S_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: -479.101587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.679598 (E_RNA) where: Base-Base interactions energy: -338.021 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.501 local terms energy: -141.156808 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -36.797 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: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -595.496552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.496552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368100 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -170.511 Base-Backbone interact. energy: -1.409 local terms energy: -175.662983 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -576.343182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.771800 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.986 local terms energy: -162.698541 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -577.234901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424724 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.308 local terms energy: -160.013310 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -558.846618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033616 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -157.657 Base-Backbone interact. energy: 0.430 local terms energy: -165.229910 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -40.225 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: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -548.095900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.095900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641957 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -160.029 Base-Backbone interact. energy: 0.610 local terms energy: -161.091347 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 2.546 (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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -509.205176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.205176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875942 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.062 local terms energy: -155.763829 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -492.057134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.057134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.995425 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.574 local terms energy: -130.680551 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -28.137 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -491.146906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.146906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.808642 (E_RNA) where: Base-Base interactions energy: -352.342 where: short stacking energy: -153.597 Base-Backbone interact. energy: 3.916 local terms energy: -143.383207 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -477.600782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.600782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.030488 (E_RNA) where: Base-Base interactions energy: -345.153 where: short stacking energy: -136.793 Base-Backbone interact. energy: -1.182 local terms energy: -133.695382 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 2.430 (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: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -469.435658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.435658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.438906 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -121.453 Base-Backbone interact. energy: -2.775 local terms energy: -127.515800 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -592.503012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057841 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -177.989 Base-Backbone interact. energy: -0.106 local terms energy: -180.202141 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -578.826944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.636260 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.082 local terms energy: -165.081894 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -44.358 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -548.941203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.353538 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -148.225 Base-Backbone interact. energy: -2.289 local terms energy: -146.760471 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -537.817798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.504605 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -162.549 Base-Backbone interact. energy: 0.635 local terms energy: -166.835616 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -541.314388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941452 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.898 local terms energy: -165.216066 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -518.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884960 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.421 local terms energy: -150.278455 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.234981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.234981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.885027 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -149.870 Base-Backbone interact. energy: -1.073 local terms energy: -150.479641 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 5.650 (S_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: 209 Temperature: 1.250000 Total energy: -465.279803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.279803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.932009 (E_RNA) where: Base-Base interactions energy: -339.211 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.959 local terms energy: -126.762101 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -478.815929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.011471 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.594 local terms energy: -139.931028 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -469.679584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.679584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.231333 (E_RNA) where: Base-Base interactions energy: -328.231 where: short stacking energy: -139.598 Base-Backbone interact. energy: 2.890 local terms energy: -145.890844 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -596.344192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204693 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.113 local terms energy: -173.494638 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -587.334473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975450 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.236 local terms energy: -166.025923 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 2.641 (S_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: 210 Temperature: 1.000000 Total energy: -562.589207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111234 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -153.952 Base-Backbone interact. energy: -1.057 local terms energy: -154.916996 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -524.798731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.798731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918121 (E_RNA) where: Base-Base interactions energy: -383.610 where: short stacking energy: -159.345 Base-Backbone interact. energy: -2.061 local terms energy: -140.247551 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -540.507181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.151684 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -161.001 Base-Backbone interact. energy: -1.065 local terms energy: -156.208743 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -524.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.331841 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.873 local terms energy: -154.574883 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -490.014163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.014163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.885186 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.812 local terms energy: -139.730479 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -491.610115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520869 (E_RNA) where: Base-Base interactions energy: -343.261 where: short stacking energy: -133.356 Base-Backbone interact. energy: 0.160 local terms energy: -153.420513 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -453.731392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.731392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.160263 (E_RNA) where: Base-Base interactions energy: -318.815 where: short stacking energy: -126.681 Base-Backbone interact. energy: -1.058 local terms energy: -136.286797 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -451.386141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.386141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.333849 (E_RNA) where: Base-Base interactions energy: -317.415 where: short stacking energy: -127.668 Base-Backbone interact. energy: -1.546 local terms energy: -134.372934 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -593.604687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.604687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386757 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -172.347 Base-Backbone interact. energy: 0.506 local terms energy: -173.400512 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -566.768718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.768718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939170 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -165.109 Base-Backbone interact. energy: 0.145 local terms energy: -160.381386 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -571.626799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.157666 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.024 local terms energy: -172.272974 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -540.284791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833813 (E_RNA) where: Base-Base interactions energy: -376.411 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.647 local terms energy: -163.775977 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -45.889 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: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -544.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.383703 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -177.513 Base-Backbone interact. energy: -0.094 local terms energy: -149.489110 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -507.961645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.961645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.425423 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.259 local terms energy: -156.353629 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -487.497519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.497519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.559139 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -134.301 Base-Backbone interact. energy: -0.851 local terms energy: -152.907981 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -500.446500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.622608 (E_RNA) where: Base-Base interactions energy: -357.181 where: short stacking energy: -147.887 Base-Backbone interact. energy: -1.313 local terms energy: -145.128457 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -471.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733083 (E_RNA) where: Base-Base interactions energy: -326.753 where: short stacking energy: -143.422 Base-Backbone interact. energy: -0.450 local terms energy: -145.530172 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -485.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072756 (E_RNA) where: Base-Base interactions energy: -347.165 where: short stacking energy: -145.718 Base-Backbone interact. energy: 0.695 local terms energy: -142.602622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -594.098905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050678 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.542 local terms energy: -170.068828 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 1.952 (S_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: 212 Temperature: 0.950000 Total energy: -585.691179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342904 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.652 local terms energy: -166.982672 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -571.387450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535483 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.931 local terms energy: -174.639086 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -556.047125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553009 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.501 local terms energy: -167.281583 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -534.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707189 (E_RNA) where: Base-Base interactions energy: -386.649 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.986 local terms energy: -148.072326 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -521.404582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096859 (E_RNA) where: Base-Base interactions energy: -364.886 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.096 local terms energy: -158.115291 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -509.879953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.104332 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.651 local terms energy: -148.664137 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 3.224 (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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -482.319233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.775102 (E_RNA) where: Base-Base interactions energy: -340.702 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.128 local terms energy: -144.944647 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 3.456 (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: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -482.659501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.659501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.469007 (E_RNA) where: Base-Base interactions energy: -349.314 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.460 local terms energy: -133.695609 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -40.672 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -455.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.546103 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.503 local terms energy: -128.901558 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -596.308619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.308619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646544 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -178.394 Base-Backbone interact. energy: -0.004 local terms energy: -181.801985 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -594.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708034 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.110 local terms energy: -174.627967 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 1.682 (S_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: -556.613520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528346 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -160.702 Base-Backbone interact. energy: -1.076 local terms energy: -166.919465 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -547.818623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.818623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986620 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.852 local terms energy: -163.618924 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -540.281251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.281251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.866509 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -156.884 Base-Backbone interact. energy: -1.048 local terms energy: -161.047796 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 2.585 (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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -535.628188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.628188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.826537 (E_RNA) where: Base-Base interactions energy: -381.588 where: short stacking energy: -159.353 Base-Backbone interact. energy: 0.408 local terms energy: -154.646784 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -39.999 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: 213 Temperature: 1.200000 Total energy: -508.402093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675136 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.594 local terms energy: -142.364875 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.661 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -473.561883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.561883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384736 (E_RNA) where: Base-Base interactions energy: -337.973 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.971 local terms energy: -141.440520 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -490.822155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.822155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547897 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.986 local terms energy: -139.697907 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 3.726 (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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -435.157266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.775392 (E_RNA) where: Base-Base interactions energy: -304.460 where: short stacking energy: -116.223 Base-Backbone interact. energy: -1.166 local terms energy: -130.148424 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -33.680 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -591.566294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548620 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.583 local terms energy: -168.070015 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.256342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388220 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.028 local terms energy: -178.724901 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 3.132 (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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -547.268011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868098 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -170.507 Base-Backbone interact. energy: -1.313 local terms energy: -152.122983 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -531.843776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.843776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.474979 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.304 local terms energy: -155.842090 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -538.576607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408603 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.142 local terms energy: -160.088940 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -505.520643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.139360 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.837 local terms energy: -141.206406 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 1.619 (S_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: 214 Temperature: 1.200000 Total energy: -484.957707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624467 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.335 local terms energy: -145.148070 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -479.683988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.683988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.971595 (E_RNA) where: Base-Base interactions energy: -338.375 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.894 local terms energy: -142.702742 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -461.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.354825 (E_RNA) where: Base-Base interactions energy: -324.900 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.067 local terms energy: -137.388441 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -35.592 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -459.141696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.141696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.783228 (E_RNA) where: Base-Base interactions energy: -323.903 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.478 local terms energy: -139.402579 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 4.642 (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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -592.085954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159210 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -167.918 Base-Backbone interact. energy: -1.486 local terms energy: -178.277474 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 3.073 (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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149608 (E_RNA) where: Base-Base interactions energy: -423.828 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.006 local terms energy: -166.316438 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 3.056 (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: 215 Temperature: 1.000000 Total energy: -538.366883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.366883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199955 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.683 local terms energy: -155.831145 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -531.490021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.845990 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.235 local terms energy: -154.629759 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -539.898553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618407 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -164.389 Base-Backbone interact. energy: -1.334 local terms energy: -151.033271 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -527.082927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.009427 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.014 local terms energy: -135.753081 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -487.019744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.019744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.960311 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.078 local terms energy: -130.869958 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -481.250699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.250699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920849 (E_RNA) where: Base-Base interactions energy: -338.168 where: short stacking energy: -146.857 Base-Backbone interact. energy: 0.784 local terms energy: -146.537056 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -473.155430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.155430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.687216 (E_RNA) where: Base-Base interactions energy: -350.573 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.286 local terms energy: -125.828339 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 3.532 (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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -450.816325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.816325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.802965 (E_RNA) where: Base-Base interactions energy: -320.936 where: short stacking energy: -127.748 Base-Backbone interact. energy: 0.749 local terms energy: -132.615870 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -593.948913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528753 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.125 local terms energy: -182.359332 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -575.417922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474871 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -179.239 Base-Backbone interact. energy: -0.153 local terms energy: -163.561716 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 2.057 (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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -553.496782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670915 (E_RNA) where: Base-Base interactions energy: -390.425 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.289 local terms energy: -164.957148 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -557.884935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822805 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.522 local terms energy: -164.739908 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -536.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519259 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.265 local terms energy: -160.207853 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.407 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -497.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219386 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.027 local terms energy: -142.872826 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -509.493488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.493488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060537 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -156.680 Base-Backbone interact. energy: 3.978 local terms energy: -148.907259 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -496.731549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.731549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.664546 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.009 local terms energy: -157.358689 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -463.859434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.859434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.831883 (E_RNA) where: Base-Base interactions energy: -329.149 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.359 local terms energy: -137.324610 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -450.171835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.171835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.583653 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.912 local terms energy: -125.939944 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -589.626470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.290444 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -166.699 Base-Backbone interact. energy: -2.893 local terms energy: -173.328180 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -574.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856407 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.516 local terms energy: -157.841377 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -547.974642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.974642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850654 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.037 local terms energy: -156.081576 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 2.876 (S_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: 217 Temperature: 1.050000 Total energy: -552.764564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892877 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.644 local terms energy: -148.892592 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -34.278 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -529.459744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.459744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367536 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.989 local terms energy: -156.575663 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -41.624 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: 217 Temperature: 1.150000 Total energy: -508.627023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210697 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -153.269 Base-Backbone interact. energy: 1.663 local terms energy: -142.999063 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 1.584 (S_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: 217 Temperature: 1.200000 Total energy: -486.577003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705561 (E_RNA) where: Base-Base interactions energy: -359.287 where: short stacking energy: -143.602 Base-Backbone interact. energy: -1.016 local terms energy: -126.402731 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -35.676 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -458.946790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.664474 (E_RNA) where: Base-Base interactions energy: -318.326 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.718 local terms energy: -141.620498 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -471.075868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.075868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.603730 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -133.756 Base-Backbone interact. energy: 1.040 local terms energy: -124.413405 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 3.528 (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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -442.921969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.921969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.527201 (E_RNA) where: Base-Base interactions energy: -302.133 where: short stacking energy: -123.767 Base-Backbone interact. energy: -1.197 local terms energy: -140.197277 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -39.266 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -587.658876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.658876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562244 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -162.867 Base-Backbone interact. energy: -1.171 local terms energy: -176.228313 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -582.025670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.025670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961105 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.843 local terms energy: -156.113849 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -42.337 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -559.898920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021790 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.620 local terms energy: -159.231133 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -553.175654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240514 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.466 local terms energy: -155.137030 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -527.331203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029055 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.008 local terms energy: -153.944496 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -520.689432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.029259 (E_RNA) where: Base-Base interactions energy: -367.641 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.193 local terms energy: -156.194581 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 3.340 (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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -488.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119619 (E_RNA) where: Base-Base interactions energy: -326.754 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.954 local terms energy: -163.411120 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 3.014 (S_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: 218 Temperature: 1.250000 Total energy: -483.273036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.273036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.566690 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -136.508 Base-Backbone interact. energy: -1.063 local terms energy: -138.721813 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -473.708846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.708846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.438026 (E_RNA) where: Base-Base interactions energy: -332.566 where: short stacking energy: -142.668 Base-Backbone interact. energy: 0.031 local terms energy: -142.902331 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 1.729 (S_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: 218 Temperature: 1.350000 Total energy: -465.617903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.001855 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.618 local terms energy: -131.645220 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -594.543378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959847 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -173.765 Base-Backbone interact. energy: 0.841 local terms energy: -176.233903 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -569.571528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661243 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -159.610 Base-Backbone interact. energy: -1.471 local terms energy: -153.858776 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -571.264295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535838 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.660 local terms energy: -164.845322 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -43.683 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -555.025419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382636 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.886 local terms energy: -159.156310 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 2.357 (S_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: 219 Temperature: 1.100000 Total energy: -525.758785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.758785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.768014 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.746 local terms energy: -158.257850 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -506.451523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870605 (E_RNA) where: Base-Base interactions energy: -356.359 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.023 local terms energy: -152.488051 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 2.419 (S_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: 219 Temperature: 1.200000 Total energy: -524.933366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.752163 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -157.153 Base-Backbone interact. energy: -1.583 local terms energy: -155.072816 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -459.181190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.181190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.442515 (E_RNA) where: Base-Base interactions energy: -327.755 where: short stacking energy: -132.740 Base-Backbone interact. energy: -1.231 local terms energy: -134.457108 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -451.404942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.404942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.468454 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.909 local terms energy: -122.483555 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -469.606278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.606278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196387 (E_RNA) where: Base-Base interactions energy: -336.715 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.605 local terms energy: -135.875740 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -597.022289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975711 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.913 local terms energy: -168.765083 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 1.953 (S_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: -568.368716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.368716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208335 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -179.451 Base-Backbone interact. energy: -1.005 local terms energy: -169.860145 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -563.558422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.604382 (E_RNA) where: Base-Base interactions energy: -387.248 where: short stacking energy: -163.718 Base-Backbone interact. energy: -1.524 local terms energy: -177.832427 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 3.046 (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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -571.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796073 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.459 local terms energy: -158.992760 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.126 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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -519.097728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.097728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446414 (E_RNA) where: Base-Base interactions energy: -357.382 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.159 local terms energy: -162.904955 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 1.349 (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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -515.866694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.866694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885154 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.791 local terms energy: -141.794425 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -475.689115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.689115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.919300 (E_RNA) where: Base-Base interactions energy: -353.897 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.470 local terms energy: -121.551894 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -30.178 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -479.327021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.327021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769926 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.590 local terms energy: -144.924208 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -464.939569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.939569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.002219 (E_RNA) where: Base-Base interactions energy: -351.446 where: short stacking energy: -136.662 Base-Backbone interact. energy: 1.393 local terms energy: -119.949601 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 5.063 (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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -455.383684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.383684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.591767 (E_RNA) where: Base-Base interactions energy: -328.694 where: short stacking energy: -142.472 Base-Backbone interact. energy: 1.877 local terms energy: -128.775111 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -38.172 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -582.795969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983769 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.282 local terms energy: -168.560415 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -560.228569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594599 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.016 local terms energy: -166.173372 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -552.860388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.860388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.292691 (E_RNA) where: Base-Base interactions energy: -395.431 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.890 local terms energy: -157.972052 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 1.432 (S_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: 221 Temperature: 1.050000 Total energy: -571.292594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694618 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -171.180 Base-Backbone interact. energy: -1.097 local terms energy: -157.902891 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.612 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -549.381852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.381852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911766 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.295 local terms energy: -162.505489 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -508.877757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.539927 (E_RNA) where: Base-Base interactions energy: -386.104 where: short stacking energy: -157.252 Base-Backbone interact. energy: 1.676 local terms energy: -126.111510 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.662 (S_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: 221 Temperature: 1.200000 Total energy: -518.939239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.152686 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -149.535 Base-Backbone interact. energy: -1.839 local terms energy: -154.675649 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 2.213 (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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -471.485827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.485827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450243 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.157 local terms energy: -140.034558 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. 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: -473.859773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.859773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.652847 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.211 local terms energy: -140.115814 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 1.793 (S_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: 221 Temperature: 1.350000 Total energy: -466.075829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.075829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.705788 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -127.859 Base-Backbone interact. energy: -0.514 local terms energy: -134.303527 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -576.679771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.679771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842554 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -174.340 Base-Backbone interact. energy: 0.850 local terms energy: -166.884713 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.634481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.262037 (E_RNA) where: Base-Base interactions energy: -418.447 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.015 local terms energy: -165.799561 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -574.204180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491113 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -160.603 Base-Backbone interact. energy: -1.410 local terms energy: -164.502276 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -45.764 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -554.789418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817844 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.721 local terms energy: -170.531564 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 2.028 (S_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: 222 Temperature: 1.100000 Total energy: -544.079267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167803 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.341 local terms energy: -158.776292 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 2.089 (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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -503.264632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.264632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.104795 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -152.813 Base-Backbone interact. energy: -1.113 local terms energy: -145.527692 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 1.840 (S_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: 222 Temperature: 1.200000 Total energy: -491.364828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.364828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730994 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.668 local terms energy: -137.598231 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.366 (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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -477.122893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.122893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986196 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.553 local terms energy: -133.014047 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.863 (S_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: 222 Temperature: 1.300000 Total energy: -465.928903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.928903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.584632 (E_RNA) where: Base-Base interactions energy: -322.974 where: short stacking energy: -134.109 Base-Backbone interact. energy: -0.815 local terms energy: -144.795724 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 2.656 (S_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: -464.675534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.675534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125391 (E_RNA) where: Base-Base interactions energy: -324.985 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.702 local terms energy: -140.438824 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -582.886142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196840 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -177.670 Base-Backbone interact. energy: -0.118 local terms energy: -169.405280 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -581.684892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203380 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.022 local terms energy: -159.273711 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -571.902756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308935 (E_RNA) where: Base-Base interactions energy: -413.170 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.003 local terms energy: -160.136011 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -550.972093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088591 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.665 local terms energy: -162.138737 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -560.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492053 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.698 local terms energy: -156.541311 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -512.118112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.118112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716403 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -146.042 Base-Backbone interact. energy: 0.473 local terms energy: -145.458197 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -507.181693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.181693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508928 (E_RNA) where: Base-Base interactions energy: -361.630 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.391 local terms energy: -145.488465 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -40.193 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -489.467175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.467175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.276998 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.815 local terms energy: -153.422499 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -479.584633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.584633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.949037 (E_RNA) where: Base-Base interactions energy: -341.647 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.487 local terms energy: -138.815026 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 1.364 (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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -443.603559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.603559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.044695 (E_RNA) where: Base-Base interactions energy: -319.168 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.983 local terms energy: -123.893772 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.314149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.929882 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -177.885 Base-Backbone interact. energy: -1.037 local terms energy: -170.208690 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -574.391307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.391307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589452 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -173.357 Base-Backbone interact. energy: -1.317 local terms energy: -173.631426 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -567.611843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465482 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -170.831 Base-Backbone interact. energy: -1.313 local terms energy: -162.463300 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -564.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.586268 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.391 local terms energy: -157.051888 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 4.072 (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: 224 Temperature: 1.100000 Total energy: -517.682855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.682855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.168048 (E_RNA) where: Base-Base interactions energy: -361.734 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.721 local terms energy: -155.713035 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -516.864594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.864594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923316 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -156.645 Base-Backbone interact. energy: -1.339 local terms energy: -149.451305 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 2.059 (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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -493.024354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.024354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.169432 (E_RNA) where: Base-Base interactions energy: -360.841 where: short stacking energy: -152.979 Base-Backbone interact. energy: 1.119 local terms energy: -135.448118 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 2.145 (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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -459.582651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.582651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231729 (E_RNA) where: Base-Base interactions energy: -323.084 where: short stacking energy: -131.797 Base-Backbone interact. energy: -1.201 local terms energy: -135.946225 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -34.899 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -455.662924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861959 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.336 local terms energy: -133.178944 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 1.199 (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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -472.571394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.571394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.533900 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.739 local terms energy: -139.042533 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -600.572499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.208881 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.593 local terms energy: -180.537600 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 1.636 (S_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: 225 Temperature: 0.950000 Total energy: -576.568898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448522 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.095 local terms energy: -162.944789 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -546.939556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558524 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -164.375 Base-Backbone interact. energy: -1.630 local terms energy: -158.316973 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -564.637553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939406 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -161.147 Base-Backbone interact. energy: -1.084 local terms energy: -166.719285 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 3.302 (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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -500.113260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685361 (E_RNA) where: Base-Base interactions energy: -348.964 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.121 local terms energy: -151.599926 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -32.691 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -501.963546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.895570 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -138.092 Base-Backbone interact. energy: -1.060 local terms energy: -133.504470 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -527.305131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.305131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103501 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.577 local terms energy: -156.963317 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -490.489054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.489054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489990 (E_RNA) where: Base-Base interactions energy: -350.197 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.946 local terms energy: -145.346472 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 6.001 (S_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: 225 Temperature: 1.300000 Total energy: -454.318030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873838 (E_RNA) where: Base-Base interactions energy: -317.620 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.677 local terms energy: -136.577099 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -35.695 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -456.254384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.254384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.073897 (E_RNA) where: Base-Base interactions energy: -328.206 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.698 local terms energy: -128.170021 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -586.615411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293949 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.365 local terms energy: -161.557188 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -41.430 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -590.759888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431310 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.830 local terms energy: -172.184295 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -555.686477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.141283 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -165.605 Base-Backbone interact. energy: 0.827 local terms energy: -155.803722 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -539.964371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338747 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.615 local terms energy: -162.119587 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 1.374 (S_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: 226 Temperature: 1.100000 Total energy: -513.136265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.868277 (E_RNA) where: Base-Base interactions energy: -356.486 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.554 local terms energy: -157.829002 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -479.158274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.158274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.410303 (E_RNA) where: Base-Base interactions energy: -330.742 where: short stacking energy: -136.830 Base-Backbone interact. energy: -0.600 local terms energy: -149.067551 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.252 (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: 226 Temperature: 1.200000 Total energy: -498.685537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.859110 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.491 local terms energy: -140.314567 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -474.862973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.862973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.166739 (E_RNA) where: Base-Base interactions energy: -335.573 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.197 local terms energy: -141.396484 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -436.805372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.805372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.241705 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.965 local terms energy: -117.905495 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -27.180 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -478.095412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.095412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.255346 (E_RNA) where: Base-Base interactions energy: -340.164 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.141 local terms energy: -139.951246 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -589.212546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885501 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.387 local terms energy: -172.625301 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -587.506857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510889 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.849 local terms energy: -160.532214 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -578.047281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.551273 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.588 local terms energy: -159.837722 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -514.687727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.687727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.784989 (E_RNA) where: Base-Base interactions energy: -358.741 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.223 local terms energy: -155.821091 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -524.320809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718324 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.058 local terms energy: -162.505048 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -534.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.879752 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -168.047 Base-Backbone interact. energy: -2.888 local terms energy: -151.032450 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 2.056 (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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -475.356766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.699181 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.889 local terms energy: -139.340636 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -497.222594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.222594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.693880 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -143.983 Base-Backbone interact. energy: -1.536 local terms energy: -140.657343 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -468.178355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.178355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950887 (E_RNA) where: Base-Base interactions energy: -335.381 where: short stacking energy: -140.851 Base-Backbone interact. energy: 0.221 local terms energy: -134.790662 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 1.773 (S_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: 227 Temperature: 1.350000 Total energy: -461.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.253031 (E_RNA) where: Base-Base interactions energy: -328.711 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.624 local terms energy: -133.917432 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -582.527262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459192 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -169.301 Base-Backbone interact. energy: -1.950 local terms energy: -162.552623 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 3.932 (S_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: 228 Temperature: 0.950000 Total energy: -582.157458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253623 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.550 local terms energy: -174.079342 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -599.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567389 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -175.723 Base-Backbone interact. energy: -0.410 local terms energy: -171.290811 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -510.812131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.812131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.205633 (E_RNA) where: Base-Base interactions energy: -351.976 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.472 local terms energy: -159.758017 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -533.858878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.858878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122500 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.034 local terms energy: -157.956945 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 2.264 (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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -523.257950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.381780 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.627 local terms energy: -162.650030 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 5.124 (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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -516.199105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962695 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -146.718 Base-Backbone interact. energy: -1.029 local terms energy: -156.451252 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -464.783776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.783776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338637 (E_RNA) where: Base-Base interactions energy: -318.640 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.544 local terms energy: -147.154767 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -462.941704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.893424 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.291 local terms energy: -138.103043 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -455.960698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.960698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.012424 (E_RNA) where: Base-Base interactions energy: -330.422 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.062 local terms energy: -126.528362 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.075 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -592.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625835 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.109 local terms energy: -174.076506 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -592.525673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781886 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.373 local terms energy: -174.057173 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -561.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791698 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.643 local terms energy: -157.119068 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.864 (S_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: 229 Temperature: 1.050000 Total energy: -545.689661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062115 (E_RNA) where: Base-Base interactions energy: -393.497 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.158 local terms energy: -152.406774 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -47.127 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: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -506.790902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.790902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689323 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.625 local terms energy: -148.471069 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -518.896799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869360 (E_RNA) where: Base-Base interactions energy: -354.054 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.594 local terms energy: -166.221345 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. 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: -506.278350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.955385 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.139 local terms energy: -133.452580 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -471.302120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.302120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.313016 (E_RNA) where: Base-Base interactions energy: -337.621 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.330 local terms energy: -135.361837 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 2.011 (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: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -468.682080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.682080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.537369 (E_RNA) where: Base-Base interactions energy: -336.872 where: short stacking energy: -138.075 Base-Backbone interact. energy: 0.118 local terms energy: -135.783699 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -439.274322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.274322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815853 (E_RNA) where: Base-Base interactions energy: -322.492 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.220 local terms energy: -123.103397 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -594.952455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443670 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.792 local terms energy: -165.081591 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -594.053613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.761328 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -178.887 Base-Backbone interact. energy: -0.777 local terms energy: -165.827032 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 1.708 (S_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: 230 Temperature: 1.000000 Total energy: -568.416623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974929 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.734 local terms energy: -159.890615 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -542.939697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981874 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.312 local terms energy: -154.302551 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -505.815292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313356 (E_RNA) where: Base-Base interactions energy: -350.861 where: short stacking energy: -150.617 Base-Backbone interact. energy: -1.077 local terms energy: -154.374820 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -38.100 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -547.951408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.956365 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.783 local terms energy: -165.860726 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -491.173735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090181 (E_RNA) where: Base-Base interactions energy: -344.397 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.425 local terms energy: -148.268315 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -490.830126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.830126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.728148 (E_RNA) where: Base-Base interactions energy: -347.821 where: short stacking energy: -148.680 Base-Backbone interact. energy: -0.963 local terms energy: -144.944556 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -476.707823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.707823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.908231 (E_RNA) where: Base-Base interactions energy: -339.589 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.499 local terms energy: -139.819973 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 3.200 (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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -481.341194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.722277 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -143.839 Base-Backbone interact. energy: 2.910 local terms energy: -143.149728 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -607.621723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.621723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289626 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.653 local terms energy: -182.837138 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.919816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733813 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -182.077 Base-Backbone interact. energy: -0.313 local terms energy: -169.923325 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.624 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -554.488523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921576 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.154 local terms energy: -161.785332 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.581 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -521.671125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.671125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246138 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -157.215 Base-Backbone interact. energy: 3.147 local terms energy: -149.810681 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -520.824790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.824790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.071781 (E_RNA) where: Base-Base interactions energy: -372.973 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.372 local terms energy: -148.726753 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 1.247 (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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -515.289244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.289244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762526 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.600 local terms energy: -155.606370 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -45.884 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -512.081211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.081211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593503 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -147.473 Base-Backbone interact. energy: -1.141 local terms energy: -133.683931 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -31.598 Dist. restrs. and SS energy: 1.512 (S_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: 231 Temperature: 1.250000 Total energy: -481.235861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.235861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329942 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.567 local terms energy: -151.786985 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 4.094 (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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -485.938389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692796 (E_RNA) where: Base-Base interactions energy: -353.423 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.346 local terms energy: -134.924073 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -454.618973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.618973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.541560 (E_RNA) where: Base-Base interactions energy: -336.209 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.908 local terms energy: -120.425007 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -597.891819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394478 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -183.498 Base-Backbone interact. energy: -0.508 local terms energy: -175.305547 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.985777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346995 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -182.124 Base-Backbone interact. energy: -0.609 local terms energy: -170.724882 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -552.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.910943 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -179.409 Base-Backbone interact. energy: 1.144 local terms energy: -160.221409 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -546.977029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.918616 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.680 local terms energy: -157.450162 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -528.030767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.440457 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -158.835 Base-Backbone interact. energy: 1.272 local terms energy: -155.643332 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -523.150325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.150325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402761 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.488 local terms energy: -151.604900 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 2.252 (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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -484.065904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.065904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774715 (E_RNA) where: Base-Base interactions energy: -341.855 where: short stacking energy: -155.595 Base-Backbone interact. energy: -1.977 local terms energy: -141.942547 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -482.414863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.073278 (E_RNA) where: Base-Base interactions energy: -341.351 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.203 local terms energy: -141.519613 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -462.812691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.812691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.882659 (E_RNA) where: Base-Base interactions energy: -327.939 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.770 local terms energy: -137.174269 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.678951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.678951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.868041 (E_RNA) where: Base-Base interactions energy: -337.395 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.239 local terms energy: -140.233925 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -585.826422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681894 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.297 local terms energy: -158.914707 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -589.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.134678 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.485 local terms energy: -166.131712 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -559.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418267 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.404 local terms energy: -171.513533 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 1.822 (S_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: 233 Temperature: 1.050000 Total energy: -528.543379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910218 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -162.387 Base-Backbone interact. energy: -1.480 local terms energy: -158.174548 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -522.612847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.612847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891752 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -155.117 Base-Backbone interact. energy: 2.845 local terms energy: -149.447742 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -523.443618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.443618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843893 (E_RNA) where: Base-Base interactions energy: -377.959 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.093 local terms energy: -145.791825 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -504.232990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127069 (E_RNA) where: Base-Base interactions energy: -369.875 where: short stacking energy: -155.506 Base-Backbone interact. energy: -1.171 local terms energy: -134.080585 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -489.579898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620204 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.437 local terms energy: -144.959040 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 3.040 (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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -490.051335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.051335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.697492 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -149.536 Base-Backbone interact. energy: -1.295 local terms energy: -155.774991 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 1.646 (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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -446.127868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.127868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.627898 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.674 local terms energy: -123.224285 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -592.912302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656926 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.890 local terms energy: -182.635784 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -47.913 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -586.502024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404053 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.628 local terms energy: -166.363813 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 1.902 (S_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: 234 Temperature: 1.000000 Total energy: -569.869314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494030 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.018 local terms energy: -155.953885 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 2.625 (S_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: -524.579421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.579421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113059 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.461 local terms energy: -159.494037 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -511.477647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613543 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.235 local terms energy: -159.618751 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.136 (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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -503.125457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.125457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485846 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.998 local terms energy: -145.292148 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 1.360 (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: 234 Temperature: 1.200000 Total energy: -489.139098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.139098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776561 (E_RNA) where: Base-Base interactions energy: -341.539 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.699 local terms energy: -150.538660 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -489.163290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.163290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.232472 (E_RNA) where: Base-Base interactions energy: -352.219 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.432 local terms energy: -138.580898 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -477.062667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.062667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.011259 (E_RNA) where: Base-Base interactions energy: -344.915 where: short stacking energy: -142.883 Base-Backbone interact. energy: 0.680 local terms energy: -133.776189 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -443.124853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.124853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594234 (E_RNA) where: Base-Base interactions energy: -309.425 where: short stacking energy: -123.144 Base-Backbone interact. energy: -1.414 local terms energy: -133.755081 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 1.469 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -602.300386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237960 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -187.865 Base-Backbone interact. energy: -1.700 local terms energy: -162.293096 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -44.004 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -585.338704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517549 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.664 local terms energy: -173.371074 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 2.179 (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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -546.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287025 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.335 local terms energy: -156.751539 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 2.805 (S_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: 235 Temperature: 1.050000 Total energy: -533.396155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801039 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.009 local terms energy: -154.604404 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 2.405 (S_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: 235 Temperature: 1.100000 Total energy: -538.031021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.031021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424286 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.981 local terms energy: -168.977881 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -510.737463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.737463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956728 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.245 local terms energy: -153.366652 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 1.219 (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: 235 Temperature: 1.200000 Total energy: -489.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100895 (E_RNA) where: Base-Base interactions energy: -343.467 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.774 local terms energy: -145.859522 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -492.724574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.724574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.478245 (E_RNA) where: Base-Base interactions energy: -343.841 where: short stacking energy: -151.854 Base-Backbone interact. energy: -2.115 local terms energy: -147.521740 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -481.472601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343838 (E_RNA) where: Base-Base interactions energy: -348.813 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.864 local terms energy: -133.666628 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 1.871 (S_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: -466.839810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094964 (E_RNA) where: Base-Base interactions energy: -344.380 where: short stacking energy: -153.295 Base-Backbone interact. energy: 3.578 local terms energy: -128.292619 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -589.743425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248968 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.676 local terms energy: -163.549279 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -582.559562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697753 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.045 local terms energy: -168.254453 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 1.138 (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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -555.269373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680530 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.633 local terms energy: -166.076617 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -543.711643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731630 (E_RNA) where: Base-Base interactions energy: -388.823 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.573 local terms energy: -155.335324 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 1.020 (S_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: 236 Temperature: 1.100000 Total energy: -528.377410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555323 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.126 local terms energy: -152.953409 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 2.178 (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: 236 Temperature: 1.150000 Total energy: -500.386595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.386595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.915462 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -135.587 Base-Backbone interact. energy: -1.255 local terms energy: -150.008942 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 1.529 (S_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: 236 Temperature: 1.200000 Total energy: -505.264657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.264657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507016 (E_RNA) where: Base-Base interactions energy: -363.680 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.365 local terms energy: -141.461792 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -43.216 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: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -467.011038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.011038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837082 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -135.119 Base-Backbone interact. energy: 0.144 local terms energy: -145.201425 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 5.826 (S_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: -474.553014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.553014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.160536 (E_RNA) where: Base-Base interactions energy: -334.719 where: short stacking energy: -143.057 Base-Backbone interact. energy: -1.138 local terms energy: -142.303281 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -450.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.466377 (E_RNA) where: Base-Base interactions energy: -324.915 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.618 local terms energy: -131.933925 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -586.183686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710303 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.124 local terms energy: -179.543374 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -577.061589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796489 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -181.772 Base-Backbone interact. energy: -0.015 local terms energy: -175.833379 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -585.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111541 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -180.451 Base-Backbone interact. energy: -1.395 local terms energy: -159.162767 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 1.885 (S_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: 237 Temperature: 1.050000 Total energy: -549.062214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817839 (E_RNA) where: Base-Base interactions energy: -386.632 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.123 local terms energy: -164.063377 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -523.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455302 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.755 local terms energy: -150.433263 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -36.354 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -512.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710428 (E_RNA) where: Base-Base interactions energy: -358.730 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.352 local terms energy: -155.628494 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -488.960698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.960698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.298383 (E_RNA) where: Base-Base interactions energy: -351.338 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.206 local terms energy: -137.753858 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -490.820265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.820265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091384 (E_RNA) where: Base-Base interactions energy: -357.687 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.740 local terms energy: -135.665162 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 3.271 (S_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: 237 Temperature: 1.300000 Total energy: -475.382370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.382370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.822554 (E_RNA) where: Base-Base interactions energy: -343.822 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.678 local terms energy: -132.322572 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -451.857708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.184920 (E_RNA) where: Base-Base interactions energy: -319.477 where: short stacking energy: -143.998 Base-Backbone interact. energy: 0.743 local terms energy: -135.450580 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -583.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070200 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.661 local terms energy: -160.958604 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -585.766358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410411 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -175.707 Base-Backbone interact. energy: -0.674 local terms energy: -162.839613 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -579.589991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987889 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -166.791 Base-Backbone interact. energy: -1.310 local terms energy: -172.641648 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 1.398 (S_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: 238 Temperature: 1.050000 Total energy: -546.378270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.378270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222254 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.007 local terms energy: -152.909529 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -513.308709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380751 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.545 local terms energy: -148.120297 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 2.072 (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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -535.495507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.495507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964050 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.567 local terms energy: -155.648237 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 1.469 (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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -496.678778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.788639 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.690 local terms energy: -139.468176 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -482.379191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.561790 (E_RNA) where: Base-Base interactions energy: -342.331 where: short stacking energy: -144.106 Base-Backbone interact. energy: -1.139 local terms energy: -140.091823 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -477.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.432984 (E_RNA) where: Base-Base interactions energy: -343.562 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.949 local terms energy: -133.922146 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 1.200 (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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -479.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272073 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.320 local terms energy: -138.810900 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -586.631320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463089 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -177.140 Base-Backbone interact. energy: -1.586 local terms energy: -172.236759 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -594.697362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.719180 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.529 local terms energy: -170.466789 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 2.022 (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: 239 Temperature: 1.000000 Total energy: -574.517061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938758 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.370 local terms energy: -166.114706 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -544.870376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.870376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102796 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -167.741 Base-Backbone interact. energy: -2.803 local terms energy: -146.159419 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -523.814486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.814486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796387 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.493 local terms energy: -154.325384 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.982 (S_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: 239 Temperature: 1.150000 Total energy: -498.246140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267503 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -143.967 Base-Backbone interact. energy: -1.126 local terms energy: -151.811301 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -34.886 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -488.035842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380867 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -137.644 Base-Backbone interact. energy: -2.090 local terms energy: -133.175104 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 5.345 (S_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: 239 Temperature: 1.250000 Total energy: -487.036022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.036022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.317924 (E_RNA) where: Base-Base interactions energy: -360.790 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.278 local terms energy: -127.250081 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -470.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.128364 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.832 local terms energy: -139.609092 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -489.935420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.645620 (E_RNA) where: Base-Base interactions energy: -343.456 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.407 local terms energy: -150.781995 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.645183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012095 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.536 local terms energy: -176.682817 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 1.367 (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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -583.828661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617368 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -169.759 Base-Backbone interact. energy: -1.328 local terms energy: -165.497616 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -578.715498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974125 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -175.364 Base-Backbone interact. energy: -2.506 local terms energy: -177.392584 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -558.584618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.584618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747126 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.119 local terms energy: -160.585914 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -532.780357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.780357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050357 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.380 local terms energy: -159.356652 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 2.270 (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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -500.756484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.791850 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.721 local terms energy: -141.616324 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -34.330 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -491.518366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.518366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.231724 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -145.339 Base-Backbone interact. energy: -1.048 local terms energy: -145.054485 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -33.121 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: 240 Temperature: 1.250000 Total energy: -475.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.215060 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -135.658 Base-Backbone interact. energy: -1.932 local terms energy: -134.477994 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -29.039 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -478.241510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.241510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526034 (E_RNA) where: Base-Base interactions energy: -352.196 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.701 local terms energy: -129.628674 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 4.285 (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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -469.206658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.836555 (E_RNA) where: Base-Base interactions energy: -343.133 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.180 local terms energy: -129.523376 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 3.630 (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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -600.186616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164791 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -183.670 Base-Backbone interact. energy: -1.304 local terms energy: -179.184835 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -589.183723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627901 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -180.499 Base-Backbone interact. energy: -0.444 local terms energy: -174.572949 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.456 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -582.711771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263326 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.601 local terms energy: -160.397094 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -548.905080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773198 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.275 local terms energy: -162.027824 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -552.506537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.506537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981129 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.709 local terms energy: -150.368000 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -494.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.666692 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.905 local terms energy: -139.704839 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -500.097177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823110 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.892 local terms energy: -148.938749 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.891 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -476.687139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.687139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.204934 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -127.457 Base-Backbone interact. energy: 2.545 local terms energy: -134.484971 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 4.518 (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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -458.985808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.985808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.702877 (E_RNA) where: Base-Base interactions energy: -321.831 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.098 local terms energy: -137.773970 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -35.614 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -433.587261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.587261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.059955 (E_RNA) where: Base-Base interactions energy: -311.561 where: short stacking energy: -124.352 Base-Backbone interact. energy: -2.019 local terms energy: -122.479629 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -597.336785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339339 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -189.846 Base-Backbone interact. energy: -0.128 local terms energy: -178.456578 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.118 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -586.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548013 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -180.628 Base-Backbone interact. energy: -1.918 local terms energy: -179.536929 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 1.650 (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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -576.606375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.861657 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -169.078 Base-Backbone interact. energy: -1.069 local terms energy: -155.468780 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -530.462957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962080 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -158.673 Base-Backbone interact. energy: -1.218 local terms energy: -156.638916 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -551.398083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139620 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -168.915 Base-Backbone interact. energy: -1.224 local terms energy: -150.917010 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -509.861264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.861264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.268100 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -142.872 Base-Backbone interact. energy: -1.577 local terms energy: -143.110206 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 2.407 (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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -506.018919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.018919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.003343 (E_RNA) where: Base-Base interactions energy: -373.077 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.988 local terms energy: -133.939218 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 1.984 (S_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: -475.119151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.119151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.703476 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.414 local terms energy: -133.862133 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -474.850334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.850334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.476853 (E_RNA) where: Base-Base interactions energy: -328.999 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.623 local terms energy: -147.854933 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -450.065508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.065508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.121934 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.232 local terms energy: -128.838803 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -584.059215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432895 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.277 local terms energy: -171.850664 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -50.442 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -582.051683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309922 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -161.389 Base-Backbone interact. energy: -1.489 local terms energy: -169.857674 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.057 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -564.781112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994478 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -178.324 Base-Backbone interact. energy: -0.164 local terms energy: -167.782614 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -549.511050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.511050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162192 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.167 local terms energy: -144.575210 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.525 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -521.907783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.907783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248573 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.498 local terms energy: -157.710475 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -480.953900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.656693 (E_RNA) where: Base-Base interactions energy: -331.432 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.207 local terms energy: -153.018532 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -483.898619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.898619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.741844 (E_RNA) where: Base-Base interactions energy: -354.495 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.371 local terms energy: -130.876606 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -465.211802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.211802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377497 (E_RNA) where: Base-Base interactions energy: -334.230 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.489 local terms energy: -130.658527 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.937 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: 243 Temperature: 1.300000 Total energy: -483.522958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.128993 (E_RNA) where: Base-Base interactions energy: -354.860 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.905 local terms energy: -129.364697 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -443.778849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.778849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.928015 (E_RNA) where: Base-Base interactions energy: -329.455 where: short stacking energy: -125.256 Base-Backbone interact. energy: 0.619 local terms energy: -117.091937 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -603.369087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251898 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -177.463 Base-Backbone interact. energy: -0.111 local terms energy: -163.981414 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -581.040751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973796 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.295 local terms energy: -162.094214 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -566.593575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509189 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.385 local terms energy: -149.268963 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -554.880305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.880305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.318643 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.584 local terms energy: -156.881563 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 2.438 (S_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: 244 Temperature: 1.100000 Total energy: -526.311199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.307099 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.350 local terms energy: -158.993626 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. 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: -494.986684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.986684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961295 (E_RNA) where: Base-Base interactions energy: -339.386 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.243 local terms energy: -157.332160 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 1.975 (S_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: 244 Temperature: 1.200000 Total energy: -474.891694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.891694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.131426 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.436 local terms energy: -128.607019 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 1.240 (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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -469.622031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.622031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.077791 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.400 local terms energy: -136.313487 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -30.437 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -491.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024636 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -141.826 Base-Backbone interact. energy: 0.509 local terms energy: -136.498347 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.109 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -446.236450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.236450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.871878 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.907 local terms energy: -122.620955 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -31.774 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -596.176395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216322 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.040 local terms energy: -164.753081 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -570.720711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728338 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.141 local terms energy: -165.386334 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -557.115559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625318 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.086 local terms energy: -157.325396 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -41.380 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -575.930853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612031 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -184.510 Base-Backbone interact. energy: -0.758 local terms energy: -159.255448 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 1.681 (S_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: 245 Temperature: 1.100000 Total energy: -538.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318498 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.084 local terms energy: -155.683131 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -45.807 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -498.294366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.294366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.423183 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.833 local terms energy: -147.920326 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -485.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569345 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -138.731 Base-Backbone interact. energy: -0.266 local terms energy: -126.314164 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -478.049495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.855906 (E_RNA) where: Base-Base interactions energy: -333.799 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.786 local terms energy: -144.270889 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -461.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.855374 (E_RNA) where: Base-Base interactions energy: -336.605 where: short stacking energy: -133.848 Base-Backbone interact. energy: -1.387 local terms energy: -124.862750 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -460.705123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.705123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.876678 (E_RNA) where: Base-Base interactions energy: -314.054 where: short stacking energy: -128.547 Base-Backbone interact. energy: -1.243 local terms energy: -146.580271 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 1.172 (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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -596.384006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905927 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.673 local terms energy: -171.616412 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -580.973896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281314 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.942 local terms energy: -157.247487 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: 2.307 (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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -576.531113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909186 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.472 local terms energy: -171.412765 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -555.246025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529266 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.909 local terms energy: -169.320021 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 1.283 (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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -524.969824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844403 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -150.964 Base-Backbone interact. energy: -1.139 local terms energy: -149.866955 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -519.818895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.273365 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.287 local terms energy: -158.368146 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -44.186 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -475.561488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.561488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007289 (E_RNA) where: Base-Base interactions energy: -339.309 where: short stacking energy: -131.656 Base-Backbone interact. energy: -1.021 local terms energy: -135.677009 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -28.283 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -486.998105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.998105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.406519 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.366 local terms energy: -141.353406 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.408 (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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -454.258026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.258026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.821017 (E_RNA) where: Base-Base interactions energy: -319.965 where: short stacking energy: -134.524 Base-Backbone interact. energy: 2.008 local terms energy: -139.863878 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -453.834121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727333 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -136.600 Base-Backbone interact. energy: 1.553 local terms energy: -123.111483 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.291420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836736 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.261 local terms energy: -170.881785 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. 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: -581.249442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689546 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -181.378 Base-Backbone interact. energy: -0.930 local terms energy: -166.088303 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -562.964491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274074 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -158.543 Base-Backbone interact. energy: 0.479 local terms energy: -149.553662 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -567.608746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.608746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092507 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -169.875 Base-Backbone interact. energy: -1.373 local terms energy: -167.707563 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 1.484 (S_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: 247 Temperature: 1.100000 Total energy: -535.188176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.754658 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.238 local terms energy: -160.871262 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.723 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -511.702835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.702835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808489 (E_RNA) where: Base-Base interactions energy: -361.863 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.431 local terms energy: -152.514993 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 3.106 (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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -480.269518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.269518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.825425 (E_RNA) where: Base-Base interactions energy: -339.445 where: short stacking energy: -140.625 Base-Backbone interact. energy: -0.881 local terms energy: -140.499838 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -485.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.497536 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -140.621 Base-Backbone interact. energy: -1.050 local terms energy: -124.159510 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -465.063315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.063315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.554381 (E_RNA) where: Base-Base interactions energy: -321.613 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.109 local terms energy: -144.832689 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -465.518110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.102606 (E_RNA) where: Base-Base interactions energy: -333.464 where: short stacking energy: -142.154 Base-Backbone interact. energy: -1.076 local terms energy: -134.562497 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -591.909499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707023 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -176.051 Base-Backbone interact. energy: -0.919 local terms energy: -168.388329 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -566.565250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909165 (E_RNA) where: Base-Base interactions energy: -407.818 where: short stacking energy: -171.114 Base-Backbone interact. energy: -1.145 local terms energy: -158.946234 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -555.738272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432581 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.816 local terms energy: -148.381781 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -36.192 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -549.249062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304756 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.591 local terms energy: -157.729483 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 1.056 (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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -546.126806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.359771 (E_RNA) where: Base-Base interactions energy: -387.009 where: short stacking energy: -168.163 Base-Backbone interact. energy: -1.928 local terms energy: -158.422661 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 1.233 (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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -508.461348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.461348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.771637 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.064 local terms energy: -139.159746 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -493.860608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.860608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.810611 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.513 local terms energy: -134.416667 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -482.255946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652883 (E_RNA) where: Base-Base interactions energy: -348.070 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.908 local terms energy: -133.675167 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -479.248282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554013 (E_RNA) where: Base-Base interactions energy: -347.323 where: short stacking energy: -146.582 Base-Backbone interact. energy: -1.140 local terms energy: -132.091128 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 1.306 (S_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: 248 Temperature: 1.350000 Total energy: -467.357187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.357187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.111448 (E_RNA) where: Base-Base interactions energy: -330.312 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.310 local terms energy: -137.489796 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -590.376184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245978 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.345 local terms energy: -166.047363 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -47.042 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -583.696279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347112 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -168.064 Base-Backbone interact. energy: -1.117 local terms energy: -163.170926 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -48.476 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -545.209314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352188 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.306 local terms energy: -158.792457 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -538.374792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271766 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.668 local terms energy: -161.044460 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -521.524116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869770 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.137 local terms energy: -149.139387 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -476.463863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.463863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.781139 (E_RNA) where: Base-Base interactions energy: -332.934 where: short stacking energy: -126.377 Base-Backbone interact. energy: 0.621 local terms energy: -144.468389 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -500.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.668300 (E_RNA) where: Base-Base interactions energy: -354.374 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.308 local terms energy: -146.986781 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -482.855964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766737 (E_RNA) where: Base-Base interactions energy: -339.937 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.030 local terms energy: -146.799951 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -469.143923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.143923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330848 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -139.040 Base-Backbone interact. energy: -0.210 local terms energy: -146.591075 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 4.187 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -457.168926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.414580 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.928 local terms energy: -131.899489 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -594.219202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441740 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -181.001 Base-Backbone interact. energy: -0.653 local terms energy: -170.483521 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -46.624 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -581.721388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035669 (E_RNA) where: Base-Base interactions energy: -408.740 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.642 local terms energy: -173.653634 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -561.330992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554521 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -165.602 Base-Backbone interact. energy: -1.268 local terms energy: -161.459112 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 1.224 (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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -542.110703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250509 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.602 local terms energy: -154.316821 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -533.758923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126001 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -165.178 Base-Backbone interact. energy: -1.758 local terms energy: -147.589689 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.292 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -500.240332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.240332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721555 (E_RNA) where: Base-Base interactions energy: -341.388 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.598 local terms energy: -159.735667 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 1.481 (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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -467.764990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.764990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.231725 (E_RNA) where: Base-Base interactions energy: -339.895 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.434 local terms energy: -130.902395 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 3.467 (S_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: -467.935941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.935941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.678420 (E_RNA) where: Base-Base interactions energy: -348.289 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.956 local terms energy: -120.433937 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -480.166323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.166323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.906883 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.476 local terms energy: -142.813775 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -43.888 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -436.746416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.746416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.353838 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -133.435 Base-Backbone interact. energy: -0.203 local terms energy: -121.796984 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -589.866611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.866611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178835 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.056 local terms energy: -174.104619 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -589.089118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739156 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -169.880 Base-Backbone interact. energy: -1.085 local terms energy: -163.273402 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 1.650 (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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -559.472983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352882 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.295 local terms energy: -167.957564 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -557.295098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158542 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.404 local terms energy: -157.725892 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -520.394284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.695232 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -141.914 Base-Backbone interact. energy: -1.633 local terms energy: -151.491290 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.510 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -495.151731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.151731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501605 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.135 local terms energy: -139.667776 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 3.350 (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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -477.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.508015 (E_RNA) where: Base-Base interactions energy: -341.588 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.124 local terms energy: -138.796578 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -467.395737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.395737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.239490 (E_RNA) where: Base-Base interactions energy: -339.732 where: short stacking energy: -132.989 Base-Backbone interact. energy: -1.113 local terms energy: -129.394375 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 2.844 (S_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: 251 Temperature: 1.300000 Total energy: -480.313215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.313215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.031679 (E_RNA) where: Base-Base interactions energy: -354.080 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.598 local terms energy: -127.353562 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -466.796614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.796614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.341779 (E_RNA) where: Base-Base interactions energy: -327.787 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.054 local terms energy: -140.500347 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -594.954470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193218 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.017 local terms energy: -169.845226 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -46.299 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -588.257355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381818 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.874 local terms energy: -162.966032 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 1.124 (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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -556.781534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373060 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.483 local terms energy: -164.377215 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 3.592 (S_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: 252 Temperature: 1.050000 Total energy: -571.240728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696161 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.175 local terms energy: -153.361507 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -45.175 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -510.600882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.600882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054313 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.374 local terms energy: -148.032870 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -525.103659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.103659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.831897 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.452 local terms energy: -157.882956 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -510.000518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.069535 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.634 local terms energy: -143.519504 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 2.069 (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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -489.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.243128 (E_RNA) where: Base-Base interactions energy: -343.858 where: short stacking energy: -148.105 Base-Backbone interact. energy: 0.276 local terms energy: -146.661542 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -460.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.300642 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -136.310 Base-Backbone interact. energy: -2.192 local terms energy: -123.600542 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -445.106952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.106952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.974118 (E_RNA) where: Base-Base interactions energy: -309.503 where: short stacking energy: -123.303 Base-Backbone interact. energy: -1.532 local terms energy: -134.939423 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -595.576620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117068 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.066 local terms energy: -175.938583 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -580.728678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.728678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.433498 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.959 local terms energy: -173.181755 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 3.705 (S_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: -562.840045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433525 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -176.896 Base-Backbone interact. energy: 0.297 local terms energy: -156.816929 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -556.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079010 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.511 local terms energy: -162.378051 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -524.084371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399591 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -154.186 Base-Backbone interact. energy: 2.105 local terms energy: -161.084094 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -42.766 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: 253 Temperature: 1.150000 Total energy: -501.067123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500095 (E_RNA) where: Base-Base interactions energy: -361.135 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.588 local terms energy: -143.776207 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 4.433 (S_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: 253 Temperature: 1.200000 Total energy: -513.078175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.078175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458767 (E_RNA) where: Base-Base interactions energy: -365.695 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.500 local terms energy: -148.264226 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 1.381 (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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -478.246211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.246211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.549779 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.051 local terms energy: -147.931821 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -485.217316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.217316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248927 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -134.262 Base-Backbone interact. energy: -2.181 local terms energy: -138.180650 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -455.682601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.682601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413861 (E_RNA) where: Base-Base interactions energy: -317.056 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.588 local terms energy: -141.770146 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -600.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356067 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.441 local terms energy: -172.421682 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -591.872737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899977 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -180.097 Base-Backbone interact. energy: -0.227 local terms energy: -175.284803 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 2.027 (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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -541.211288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.300173 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.284 local terms energy: -167.609089 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 2.089 (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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -534.885269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.885269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.148576 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.181 local terms energy: -146.069173 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -519.773864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.641182 (E_RNA) where: Base-Base interactions energy: -373.616 where: short stacking energy: -151.683 Base-Backbone interact. energy: 0.211 local terms energy: -148.236442 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 1.867 (S_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: -507.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.159333 (E_RNA) where: Base-Base interactions energy: -361.032 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.041 local terms energy: -147.086622 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -507.411524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.411524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984717 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.766 local terms energy: -143.226401 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -477.430701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.430701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.319103 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -132.048 Base-Backbone interact. energy: -1.008 local terms energy: -136.846868 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. 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: -460.489850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.489850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.775783 (E_RNA) where: Base-Base interactions energy: -343.444 where: short stacking energy: -137.446 Base-Backbone interact. energy: 0.964 local terms energy: -121.295561 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 3.286 (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: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -447.281041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.281041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.875190 (E_RNA) where: Base-Base interactions energy: -315.670 where: short stacking energy: -119.899 Base-Backbone interact. energy: 0.556 local terms energy: -135.761230 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 3.594 (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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -591.450014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091319 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -167.625 Base-Backbone interact. energy: -1.306 local terms energy: -166.400135 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -556.641237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.641237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730076 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -183.936 Base-Backbone interact. energy: -0.686 local terms energy: -170.787499 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.697 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -564.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551037 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -164.590 Base-Backbone interact. energy: 0.200 local terms energy: -158.737599 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.693 (S_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: 255 Temperature: 1.050000 Total energy: -565.890128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114239 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.015 local terms energy: -170.374611 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 1.224 (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: 255 Temperature: 1.100000 Total energy: -506.313662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.313662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.552032 (E_RNA) where: Base-Base interactions energy: -361.940 where: short stacking energy: -155.101 Base-Backbone interact. energy: -1.553 local terms energy: -145.059045 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 2.238 (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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -523.856538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.856538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021346 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.293 local terms energy: -151.482449 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 2.165 (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: 255 Temperature: 1.200000 Total energy: -503.556207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862048 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -154.839 Base-Backbone interact. energy: 4.430 local terms energy: -146.121495 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -489.019544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.019544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.914742 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.664 local terms energy: -130.497950 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -466.194059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616924 (E_RNA) where: Base-Base interactions energy: -329.478 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.697 local terms energy: -142.442389 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 6.423 (S_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: 255 Temperature: 1.350000 Total energy: -420.221613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.221613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.381652 (E_RNA) where: Base-Base interactions energy: -296.993 where: short stacking energy: -119.185 Base-Backbone interact. energy: -1.417 local terms energy: -127.970855 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.582339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318278 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -179.842 Base-Backbone interact. energy: -0.469 local terms energy: -173.619155 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -550.942202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.086850 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.687 local terms energy: -162.855836 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -543.115186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035021 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.271 local terms energy: -166.330519 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -563.950595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.950595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592722 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -164.794 Base-Backbone interact. energy: -2.038 local terms energy: -150.182693 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -550.269908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.269908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405616 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.746 local terms energy: -162.627380 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 2.136 (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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -526.443382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418034 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.323 local terms energy: -155.210433 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -504.276771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.276771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.956967 (E_RNA) where: Base-Base interactions energy: -350.786 where: short stacking energy: -151.098 Base-Backbone interact. energy: -2.257 local terms energy: -152.914172 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 1.680 (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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -465.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.033814 (E_RNA) where: Base-Base interactions energy: -321.490 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.174 local terms energy: -148.370017 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -452.686836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.686836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774742 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.371 local terms energy: -115.248283 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 5.088 (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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -460.675807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.675807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.060563 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -131.728 Base-Backbone interact. energy: 2.004 local terms energy: -132.547373 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 2.385 (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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -603.094334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535727 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -177.004 Base-Backbone interact. energy: -0.417 local terms energy: -175.650246 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -553.825210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.825210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.662206 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.841 local terms energy: -164.885532 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -532.819752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.884664 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -152.398 Base-Backbone interact. energy: 0.005 local terms energy: -146.507281 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.583 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -544.899529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230362 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.429 local terms energy: -156.852963 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -527.539068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.539068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421562 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.018 local terms energy: -168.559428 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -506.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340589 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.468 local terms energy: -145.380388 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -512.950545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828667 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -160.235 Base-Backbone interact. energy: -1.123 local terms energy: -143.318510 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 1.878 (S_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: 257 Temperature: 1.250000 Total energy: -485.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972839 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -139.476 Base-Backbone interact. energy: -1.573 local terms energy: -136.088152 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -475.000652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.000652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964047 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -134.141 Base-Backbone interact. energy: -0.067 local terms energy: -150.219900 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.963 (S_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: 257 Temperature: 1.350000 Total energy: -440.017504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.946983 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -126.378 Base-Backbone interact. energy: -1.282 local terms energy: -136.254876 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -590.423452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652592 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -178.520 Base-Backbone interact. energy: -1.227 local terms energy: -153.993820 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 2.229 (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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -560.729370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.524662 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.008 local terms energy: -171.872331 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -566.176139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385385 (E_RNA) where: Base-Base interactions energy: -400.240 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.109 local terms energy: -167.037072 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 1.209 (S_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: 258 Temperature: 1.050000 Total energy: -520.513944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.680913 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.265 local terms energy: -149.834377 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.124 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -516.870838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.870838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.704264 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.503 local terms energy: -148.837709 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -501.888901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.888901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415249 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.268 local terms energy: -152.778506 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -490.317067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.168718 (E_RNA) where: Base-Base interactions energy: -349.420 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.494 local terms energy: -141.254525 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.178 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -499.407929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.407929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100223 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.977 local terms energy: -124.240204 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.692 (S_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: 258 Temperature: 1.300000 Total energy: -458.901895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.901895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194583 (E_RNA) where: Base-Base interactions energy: -314.904 where: short stacking energy: -131.641 Base-Backbone interact. energy: 0.497 local terms energy: -147.787690 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -450.531851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.531851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.626128 (E_RNA) where: Base-Base interactions energy: -317.614 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.747 local terms energy: -134.265437 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 2.094 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -598.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218685 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.444 local terms energy: -170.339755 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 3.013 (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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -578.424898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244740 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.754 local terms energy: -174.756626 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 1.820 (S_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: 259 Temperature: 1.000000 Total energy: -550.551521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714031 (E_RNA) where: Base-Base interactions energy: -396.290 where: short stacking energy: -164.040 Base-Backbone interact. energy: -1.340 local terms energy: -155.084335 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 2.163 (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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -529.301125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.301125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372650 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.173 local terms energy: -148.996030 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -43.363 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: 259 Temperature: 1.100000 Total energy: -517.287219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.287219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505003 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -141.639 Base-Backbone interact. energy: -1.599 local terms energy: -154.656713 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -484.795285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.795285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.394060 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.647 local terms energy: -146.234799 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -467.997121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.997121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.467249 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -127.323 Base-Backbone interact. energy: -1.335 local terms energy: -147.964650 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.470 (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: 259 Temperature: 1.250000 Total energy: -526.449246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943357 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.133 local terms energy: -159.584770 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -42.413 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -477.379792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.036138 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.074 local terms energy: -136.456180 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -450.320735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.320735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.048107 (E_RNA) where: Base-Base interactions energy: -326.605 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.830 local terms energy: -125.613061 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -596.094329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557360 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -177.955 Base-Backbone interact. energy: -0.098 local terms energy: -167.727960 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.327 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: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -591.565344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139703 (E_RNA) where: Base-Base interactions energy: -421.014 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.846 local terms energy: -172.279706 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 2.574 (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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -545.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156223 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.455 local terms energy: -172.376729 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -535.653697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.703036 (E_RNA) where: Base-Base interactions energy: -377.542 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.936 local terms energy: -157.225393 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -40.998 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -517.162019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.817261 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.312 local terms energy: -159.843137 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.655 (S_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: 260 Temperature: 1.150000 Total energy: -498.000308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161383 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.789 local terms energy: -134.776945 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -520.940940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.940940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.273173 (E_RNA) where: Base-Base interactions energy: -378.759 where: short stacking energy: -147.728 Base-Backbone interact. energy: -1.032 local terms energy: -141.482307 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -38.944 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -481.515271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997980 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.117 local terms energy: -150.774193 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -477.257296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.257296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.538540 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -141.442 Base-Backbone interact. energy: 2.474 local terms energy: -128.456876 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -464.299984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.299984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498857 (E_RNA) where: Base-Base interactions energy: -318.989 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.227 local terms energy: -146.282696 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -581.856085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015770 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.210 local terms energy: -151.405359 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -38.182 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -582.763779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242214 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -161.376 Base-Backbone interact. energy: 1.195 local terms energy: -174.155827 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -559.212722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085997 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.803 local terms energy: -162.897289 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.873 (S_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: 261 Temperature: 1.050000 Total energy: -530.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.279494 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -157.572 Base-Backbone interact. energy: -1.109 local terms energy: -155.606555 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -45.590 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -531.932573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097365 (E_RNA) where: Base-Base interactions energy: -368.867 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.380 local terms energy: -164.850050 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 2.165 (S_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: 261 Temperature: 1.150000 Total energy: -531.168586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.168586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113376 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.951 local terms energy: -151.420903 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -523.013172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.644024 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.504 local terms energy: -150.769159 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -477.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.125977 (E_RNA) where: Base-Base interactions energy: -348.332 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.425 local terms energy: -130.368505 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 1.688 (S_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: 261 Temperature: 1.300000 Total energy: -486.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.663342 (E_RNA) where: Base-Base interactions energy: -352.270 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.587 local terms energy: -134.806032 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -464.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.773027 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.053 local terms energy: -129.335391 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -599.800983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.587417 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.620 local terms energy: -177.144983 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -575.562407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569408 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -160.130 Base-Backbone interact. energy: -1.169 local terms energy: -156.049864 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.007 (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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -560.071081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.198700 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -166.487 Base-Backbone interact. energy: -2.375 local terms energy: -157.982873 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -545.179029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.368725 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -160.857 Base-Backbone interact. energy: -3.390 local terms energy: -161.432013 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -48.241 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -522.337243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.337243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441052 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.326 local terms energy: -151.411765 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 1.104 (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: 262 Temperature: 1.150000 Total energy: -497.070169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.978925 (E_RNA) where: Base-Base interactions energy: -353.864 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.048 local terms energy: -146.067260 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 2.909 (S_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: 262 Temperature: 1.200000 Total energy: -515.982677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.472639 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -149.212 Base-Backbone interact. energy: -0.891 local terms energy: -157.284490 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -475.774362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.774362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.372641 (E_RNA) where: Base-Base interactions energy: -344.096 where: short stacking energy: -142.311 Base-Backbone interact. energy: -1.493 local terms energy: -130.784049 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.010 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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -481.153859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.838448 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -141.082 Base-Backbone interact. energy: 1.001 local terms energy: -132.473612 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 4.685 (S_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: 262 Temperature: 1.350000 Total energy: -464.559888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869177 (E_RNA) where: Base-Base interactions energy: -337.777 where: short stacking energy: -133.067 Base-Backbone interact. energy: 0.511 local terms energy: -128.603211 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.309 (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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -597.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145001 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -174.016 Base-Backbone interact. energy: -1.530 local terms energy: -169.513167 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 2.462 (S_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: 263 Temperature: 0.950000 Total energy: -567.210913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355537 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.492 local terms energy: -170.664901 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -574.070589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371381 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.634 local terms energy: -162.902840 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 1.301 (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: 263 Temperature: 1.050000 Total energy: -551.648626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160093 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.607 local terms energy: -166.011479 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -520.657570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.485595 (E_RNA) where: Base-Base interactions energy: -368.246 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.171 local terms energy: -153.068734 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -520.181935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.181935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.755707 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -160.768 Base-Backbone interact. energy: 1.314 local terms energy: -147.419038 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -487.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.666789 (E_RNA) where: Base-Base interactions energy: -343.545 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.180 local terms energy: -145.942643 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. 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: -465.901092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.901092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591082 (E_RNA) where: Base-Base interactions energy: -326.210 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.321 local terms energy: -141.060960 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -43.554 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -464.344643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.344643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.414853 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.445 local terms energy: -132.282640 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -446.234245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.234245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.190967 (E_RNA) where: Base-Base interactions energy: -313.941 where: short stacking energy: -126.658 Base-Backbone interact. energy: -1.614 local terms energy: -131.635709 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -596.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516759 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -177.782 Base-Backbone interact. energy: -1.355 local terms energy: -165.041585 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -577.565512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.565512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890223 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -166.681 Base-Backbone interact. energy: -1.331 local terms energy: -159.234393 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 2.325 (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: 264 Temperature: 1.000000 Total energy: -590.355541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340360 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -168.137 Base-Backbone interact. energy: -1.164 local terms energy: -166.820152 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -541.384976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107440 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.211 local terms energy: -159.685709 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -45.419 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -512.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.682253 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -150.419 Base-Backbone interact. energy: 0.800 local terms energy: -143.462493 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 2.264 (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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -488.495723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.654234 (E_RNA) where: Base-Base interactions energy: -340.576 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.512 local terms energy: -147.566093 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -34.145 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -478.405916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.405916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.338639 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -143.766 Base-Backbone interact. energy: 2.007 local terms energy: -144.779305 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -471.722123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.722123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.687710 (E_RNA) where: Base-Base interactions energy: -340.449 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.809 local terms energy: -132.430220 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -463.970657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.970657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.341873 (E_RNA) where: Base-Base interactions energy: -337.956 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.402 local terms energy: -126.983594 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -26.556 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -455.253277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.253277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344110 (E_RNA) where: Base-Base interactions energy: -323.422 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.486 local terms energy: -132.436745 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -596.443294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313927 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.485 local terms energy: -175.411385 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -585.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605585 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -173.028 Base-Backbone interact. energy: 1.481 local terms energy: -159.703296 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -562.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.701696 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -173.287 Base-Backbone interact. energy: -1.944 local terms energy: -166.815352 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 1.030 (S_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: 265 Temperature: 1.050000 Total energy: -550.446610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.446610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352656 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.606 local terms energy: -163.987917 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -522.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.918563 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.908 local terms energy: -134.837768 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -506.982510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.332336 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.553 local terms energy: -133.210479 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.350 (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: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -490.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.768358 (E_RNA) where: Base-Base interactions energy: -351.668 where: short stacking energy: -146.847 Base-Backbone interact. energy: -1.083 local terms energy: -140.016760 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 2.214 (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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -466.661306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734121 (E_RNA) where: Base-Base interactions energy: -337.236 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.342 local terms energy: -131.156858 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -465.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.641133 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -131.837 Base-Backbone interact. energy: 1.762 local terms energy: -124.558626 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -464.557897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.557897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.850996 (E_RNA) where: Base-Base interactions energy: -336.855 where: short stacking energy: -130.842 Base-Backbone interact. energy: 0.168 local terms energy: -129.163278 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -606.094864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918802 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.121 local terms energy: -178.205392 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 1.824 (S_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: 266 Temperature: 0.950000 Total energy: -557.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014995 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.184 local terms energy: -166.471787 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -47.104 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: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -558.474724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.436299 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.846 local terms energy: -154.412791 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -548.236248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347753 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -159.013 Base-Backbone interact. energy: -1.912 local terms energy: -160.660382 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -539.088954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.088954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546024 (E_RNA) where: Base-Base interactions energy: -376.712 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.361 local terms energy: -165.473217 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 3.457 (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: 266 Temperature: 1.150000 Total energy: -516.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.770285 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -148.123 Base-Backbone interact. energy: -1.138 local terms energy: -140.172772 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.538 (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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -474.952666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.952666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.704496 (E_RNA) where: Base-Base interactions energy: -343.394 where: short stacking energy: -132.429 Base-Backbone interact. energy: -1.844 local terms energy: -132.466891 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -470.183034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.183034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474960 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -116.490 Base-Backbone interact. energy: -1.934 local terms energy: -128.459021 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -455.484838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.152511 (E_RNA) where: Base-Base interactions energy: -318.385 where: short stacking energy: -137.993 Base-Backbone interact. energy: -1.170 local terms energy: -137.598274 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -468.876906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.876906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130044 (E_RNA) where: Base-Base interactions energy: -338.528 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.526 local terms energy: -132.076984 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 2.253 (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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -598.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651836 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.181 local terms energy: -176.460137 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -566.812777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731304 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -160.631 Base-Backbone interact. energy: -1.301 local terms energy: -165.296824 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -550.853413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976646 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -166.565 Base-Backbone interact. energy: -1.277 local terms energy: -166.848396 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -44.048 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: 267 Temperature: 1.050000 Total energy: -553.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152641 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.752 local terms energy: -153.300416 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -46.186 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -547.763054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064379 (E_RNA) where: Base-Base interactions energy: -382.006 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.861 local terms energy: -166.197382 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -480.046804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.046804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.609137 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -133.014 Base-Backbone interact. energy: -2.684 local terms energy: -140.631635 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -33.258 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -480.224117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.224117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.558080 (E_RNA) where: Base-Base interactions energy: -356.736 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.390 local terms energy: -125.431791 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 2.334 (S_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: 267 Temperature: 1.250000 Total energy: -464.610108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.610108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275288 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -131.102 Base-Backbone interact. energy: -1.151 local terms energy: -139.763422 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. 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: -471.745787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.745787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.649951 (E_RNA) where: Base-Base interactions energy: -334.598 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.170 local terms energy: -139.882706 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -462.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921142 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.134 local terms energy: -133.138745 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -40.614 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.935867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034802 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.549 local terms energy: -178.854930 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -561.238848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220309 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.396 local terms energy: -149.380164 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -567.950392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.950392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889037 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.340 local terms energy: -174.448651 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -540.493875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620927 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -158.767 Base-Backbone interact. energy: 0.626 local terms energy: -161.156473 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 2.127 (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: 268 Temperature: 1.100000 Total energy: -526.567841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861804 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -143.019 Base-Backbone interact. energy: -1.154 local terms energy: -152.279306 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -499.101238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692459 (E_RNA) where: Base-Base interactions energy: -356.856 where: short stacking energy: -151.824 Base-Backbone interact. energy: 1.215 local terms energy: -145.051338 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 1.591 (S_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: 268 Temperature: 1.200000 Total energy: -477.296235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.296235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.189969 (E_RNA) where: Base-Base interactions energy: -343.232 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.856 local terms energy: -134.101881 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -472.731356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.608928 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.812 local terms energy: -124.746693 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -458.197994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.197994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.445206 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -126.118 Base-Backbone interact. energy: -1.537 local terms energy: -135.578219 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 2.247 (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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -459.296287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846035 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.034 local terms energy: -131.938750 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.587 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -585.350643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542603 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.131 local terms energy: -165.098733 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 2.192 (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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -564.119267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781190 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -157.745 Base-Backbone interact. energy: -1.095 local terms energy: -163.343820 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -574.414445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047058 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.152 local terms energy: -164.973903 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.338 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -547.011574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073436 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -156.786 Base-Backbone interact. energy: -1.671 local terms energy: -153.521990 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 2.062 (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: 269 Temperature: 1.100000 Total energy: -510.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.623819 (E_RNA) where: Base-Base interactions energy: -354.628 where: short stacking energy: -146.952 Base-Backbone interact. energy: -0.813 local terms energy: -157.182903 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 2.340 (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: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -500.373694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.373694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698199 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -146.636 Base-Backbone interact. energy: 0.027 local terms energy: -142.287621 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -34.592 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -486.094351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.094351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.785766 (E_RNA) where: Base-Base interactions energy: -345.389 where: short stacking energy: -143.733 Base-Backbone interact. energy: 0.798 local terms energy: -142.194476 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -473.597479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.998538 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -146.236 Base-Backbone interact. energy: -1.557 local terms energy: -122.492396 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -30.710 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -471.939213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.399791 (E_RNA) where: Base-Base interactions energy: -331.622 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.920 local terms energy: -143.857418 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -440.737465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.092473 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.691 local terms energy: -126.293990 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -596.507811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417489 (E_RNA) where: Base-Base interactions energy: -444.084 where: short stacking energy: -172.598 Base-Backbone interact. energy: 0.662 local terms energy: -155.995324 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -558.243133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502434 (E_RNA) where: Base-Base interactions energy: -406.009 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.499 local terms energy: -151.994281 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -35.042 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -565.569617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795136 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -162.659 Base-Backbone interact. energy: -2.207 local terms energy: -156.752614 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -552.428175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925067 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.637 local terms energy: -156.666669 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -529.124219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678709 (E_RNA) where: Base-Base interactions energy: -385.662 where: short stacking energy: -149.060 Base-Backbone interact. energy: 0.132 local terms energy: -146.149243 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -485.480019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.480019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544508 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.657 local terms energy: -120.277338 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -504.642044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202989 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -138.496 Base-Backbone interact. energy: -1.003 local terms energy: -151.829807 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -479.041963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.085310 (E_RNA) where: Base-Base interactions energy: -346.055 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.594 local terms energy: -133.436031 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -462.308174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.308174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.485072 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.466 local terms energy: -121.088016 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 3.177 (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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -440.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.135847 (E_RNA) where: Base-Base interactions energy: -307.523 where: short stacking energy: -123.783 Base-Backbone interact. energy: -0.040 local terms energy: -135.573004 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -581.573908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997707 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.389 local terms energy: -168.936113 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -580.050648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394499 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.010 local terms energy: -166.395822 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -549.975885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323502 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -168.888 Base-Backbone interact. energy: -2.363 local terms energy: -145.120267 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.005 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -526.794598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254304 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -155.274 Base-Backbone interact. energy: 1.628 local terms energy: -146.008664 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -528.910334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.851346 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -156.339 Base-Backbone interact. energy: -1.273 local terms energy: -162.706337 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 1.941 (S_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: 271 Temperature: 1.150000 Total energy: -521.716807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.716807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981196 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.736 local terms energy: -154.966015 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 2.264 (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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -497.973847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972671 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -146.840 Base-Backbone interact. energy: 1.627 local terms energy: -148.568278 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 1.999 (S_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: 271 Temperature: 1.250000 Total energy: -490.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037294 (E_RNA) where: Base-Base interactions energy: -351.322 where: short stacking energy: -147.568 Base-Backbone interact. energy: 0.059 local terms energy: -140.773759 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.367 (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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -477.254166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.254166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.715374 (E_RNA) where: Base-Base interactions energy: -339.393 where: short stacking energy: -146.213 Base-Backbone interact. energy: -1.214 local terms energy: -137.108494 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -447.985522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.985522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.252812 (E_RNA) where: Base-Base interactions energy: -332.139 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.050 local terms energy: -117.064252 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.267 (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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -579.794522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713969 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -182.287 Base-Backbone interact. energy: 0.413 local terms energy: -171.174638 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. 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: -580.056025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980487 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.008 local terms energy: -161.425437 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 5.924 (S_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: 272 Temperature: 1.000000 Total energy: -553.934240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148028 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.336 local terms energy: -170.023126 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -554.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588615 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.706 local terms energy: -143.696336 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 1.402 (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: 272 Temperature: 1.100000 Total energy: -526.369948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.369948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741424 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.416 local terms energy: -136.431680 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -522.039369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.039369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.273711 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.273 local terms energy: -150.405180 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -500.485984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.856853 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -140.187 Base-Backbone interact. energy: -0.043 local terms energy: -145.140190 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -42.120 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -486.320588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.320588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044223 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.355 local terms energy: -136.494228 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -444.328708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.328708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.017789 (E_RNA) where: Base-Base interactions energy: -313.479 where: short stacking energy: -140.154 Base-Backbone interact. energy: 0.602 local terms energy: -132.140004 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -473.900231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.900231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.442267 (E_RNA) where: Base-Base interactions energy: -333.823 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.161 local terms energy: -140.458191 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -580.119699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112160 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -181.007 Base-Backbone interact. energy: -0.893 local terms energy: -168.794572 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. 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: -577.127305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743662 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.062 local terms energy: -174.762330 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 4.616 (S_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: 273 Temperature: 1.000000 Total energy: -548.115409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222264 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -171.239 Base-Backbone interact. energy: 1.212 local terms energy: -160.659029 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 2.107 (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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -538.640135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.135432 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.547 local terms energy: -147.888598 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 2.495 (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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -544.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.271660 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -160.769 Base-Backbone interact. energy: -1.661 local terms energy: -149.763660 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 1.625 (S_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: 273 Temperature: 1.150000 Total energy: -536.636618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.772310 (E_RNA) where: Base-Base interactions energy: -390.540 where: short stacking energy: -170.089 Base-Backbone interact. energy: 0.483 local terms energy: -148.715502 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 2.136 (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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -501.475154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.475154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873923 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.551 local terms energy: -143.768678 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 2.399 (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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -459.714637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.714637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.118144 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.659 local terms energy: -129.625975 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 2.404 (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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -448.017079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.017079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.796696 (E_RNA) where: Base-Base interactions energy: -318.656 where: short stacking energy: -127.264 Base-Backbone interact. energy: -0.230 local terms energy: -129.910216 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. 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: -429.719181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.719181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.800313 (E_RNA) where: Base-Base interactions energy: -316.512 where: short stacking energy: -133.473 Base-Backbone interact. energy: -1.887 local terms energy: -112.401013 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 1.081 (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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -577.088448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338710 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.411 local terms energy: -174.448238 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -580.726834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808524 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.110 local terms energy: -169.744445 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 4.082 (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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -564.038997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305300 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.818 local terms energy: -170.499489 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -546.873638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275358 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -178.211 Base-Backbone interact. energy: -1.276 local terms energy: -155.134836 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 1.402 (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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -526.244903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.244903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.147577 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.138 local terms energy: -150.344220 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 1.903 (S_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: 274 Temperature: 1.150000 Total energy: -518.974138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764639 (E_RNA) where: Base-Base interactions energy: -372.438 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.178 local terms energy: -148.149197 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.791 (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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -501.127930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.127930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670587 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.410 local terms energy: -139.522303 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -30.445 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -491.300228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.740569 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.077 local terms energy: -145.907621 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. 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: -455.267950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.425690 (E_RNA) where: Base-Base interactions energy: -333.690 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.498 local terms energy: -123.238043 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 2.158 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -455.580774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.580774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.918853 (E_RNA) where: Base-Base interactions energy: -327.728 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.325 local terms energy: -128.866112 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -579.632086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042015 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.102 local terms energy: -180.640450 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -52.065 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -572.482119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.227422 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -170.627 Base-Backbone interact. energy: -1.704 local terms energy: -173.646748 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -563.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183323 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -170.924 Base-Backbone interact. energy: -1.040 local terms energy: -166.583590 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 1.173 (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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -543.668899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.668899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.475695 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.307 local terms energy: -163.636832 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -515.867424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.867424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523598 (E_RNA) where: Base-Base interactions energy: -361.932 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.962 local terms energy: -154.630143 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -498.579479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.579479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.833239 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -139.511 Base-Backbone interact. energy: -1.556 local terms energy: -154.953169 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 2.254 (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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -498.344252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.344252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406831 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.822 local terms energy: -136.572538 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 5.063 (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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -472.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.767083 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.374 local terms energy: -139.593035 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -489.657262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.657262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225922 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.812 local terms energy: -131.109899 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -33.209 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -464.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.873921 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.427 local terms energy: -130.003344 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 1.595 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -585.290331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286760 (E_RNA) where: Base-Base interactions energy: -416.464 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.671 local terms energy: -172.151850 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -574.766965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700115 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -184.016 Base-Backbone interact. energy: 0.595 local terms energy: -165.985119 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -572.426807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835428 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -168.172 Base-Backbone interact. energy: 2.265 local terms energy: -157.597763 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -542.748336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218425 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.299 local terms energy: -157.448307 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.470 (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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -538.828131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342719 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -155.271 Base-Backbone interact. energy: -1.823 local terms energy: -148.734000 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -38.553 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -518.971354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.971354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.134952 (E_RNA) where: Base-Base interactions energy: -373.690 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.137 local terms energy: -147.307502 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -45.949 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -495.942623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.942623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.879899 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.801 local terms energy: -129.744446 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -499.794521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.396676 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.584 local terms energy: -142.728788 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -37.396 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -471.067051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.067051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381007 (E_RNA) where: Base-Base interactions energy: -348.735 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.479 local terms energy: -122.167091 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -33.350 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -450.225007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.225007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.031655 (E_RNA) where: Base-Base interactions energy: -321.699 where: short stacking energy: -135.575 Base-Backbone interact. energy: -2.283 local terms energy: -127.049246 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -596.524113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.359218 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -190.712 Base-Backbone interact. energy: -0.776 local terms energy: -166.892761 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -573.613066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686527 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -171.740 Base-Backbone interact. energy: -1.867 local terms energy: -179.499915 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.528 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: 277 Temperature: 1.000000 Total energy: -567.768886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528026 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -173.361 Base-Backbone interact. energy: -1.082 local terms energy: -144.225002 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -532.294347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.177165 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.384 local terms energy: -164.048550 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 2.883 (S_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: 277 Temperature: 1.100000 Total energy: -517.240244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.240244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258801 (E_RNA) where: Base-Base interactions energy: -369.455 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.093 local terms energy: -149.711313 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -516.103968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.514897 (E_RNA) where: Base-Base interactions energy: -366.557 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.680 local terms energy: -151.277641 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 2.411 (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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -471.882549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116725 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.512 local terms energy: -128.686492 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -31.139 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: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -500.571597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008516 (E_RNA) where: Base-Base interactions energy: -359.454 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.006 local terms energy: -141.549028 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.996 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: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -468.676791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.676791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.197557 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -126.394 Base-Backbone interact. energy: 0.605 local terms energy: -137.358589 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. 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: -451.610311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.354905 (E_RNA) where: Base-Base interactions energy: -335.730 where: short stacking energy: -136.759 Base-Backbone interact. energy: 1.345 local terms energy: -118.970272 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 1.745 (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: 278 Temperature: 0.900000 Total energy: -596.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333250 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -180.130 Base-Backbone interact. energy: -0.065 local terms energy: -179.404717 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -565.135103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.261930 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.387 local terms energy: -158.857266 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 1.127 (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: 278 Temperature: 1.000000 Total energy: -567.126791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830015 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.979 local terms energy: -148.672537 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -40.799 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: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -532.711014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057947 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -166.015 Base-Backbone interact. energy: -2.028 local terms energy: -155.416767 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -533.040429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.436102 (E_RNA) where: Base-Base interactions energy: -376.239 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.306 local terms energy: -156.890455 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -518.257246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.257246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216497 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.526 local terms energy: -158.696428 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 3.959 (S_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: 278 Temperature: 1.200000 Total energy: -504.769111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.769111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562840 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.227 local terms energy: -147.013693 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. 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: -464.104283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.104283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645367 (E_RNA) where: Base-Base interactions energy: -325.811 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.242 local terms energy: -138.592105 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -28.059 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -471.892116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.259943 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.111 local terms energy: -144.262030 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -464.182817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.182817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.141009 (E_RNA) where: Base-Base interactions energy: -327.615 where: short stacking energy: -146.231 Base-Backbone interact. energy: 0.242 local terms energy: -141.767850 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -588.364134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426238 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -182.003 Base-Backbone interact. energy: -1.552 local terms energy: -163.841084 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 3.062 (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: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -582.594451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134820 (E_RNA) where: Base-Base interactions energy: -419.025 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.603 local terms energy: -165.507303 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. 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: -551.894023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607865 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -159.696 Base-Backbone interact. energy: -1.137 local terms energy: -164.765624 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -42.974 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -523.320923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.029989 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -159.133 Base-Backbone interact. energy: 0.928 local terms energy: -139.515422 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -528.537507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555928 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.833 local terms energy: -169.352263 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 2.018 (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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -511.814189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.814189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.556707 (E_RNA) where: Base-Base interactions energy: -367.112 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.034 local terms energy: -148.410345 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 3.743 (S_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: 279 Temperature: 1.200000 Total energy: -502.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463010 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.138 local terms energy: -139.053778 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.819 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -480.845497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.760328 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -141.703 Base-Backbone interact. energy: 0.093 local terms energy: -135.546798 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -502.600097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.600097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074427 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.499 local terms energy: -147.966994 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 1.474 (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: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -461.556359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.556359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.547957 (E_RNA) where: Base-Base interactions energy: -334.866 where: short stacking energy: -128.415 Base-Backbone interact. energy: 0.819 local terms energy: -130.500426 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. 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: -588.174221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864539 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.132 local terms energy: -179.957237 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -582.629197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816899 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.723 local terms energy: -164.814576 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -43.192 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -556.115586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374155 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -172.519 Base-Backbone interact. energy: 0.092 local terms energy: -168.087220 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -524.433435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867899 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.696 local terms energy: -144.863588 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -29.579 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -535.023584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.023584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.586179 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.370 local terms energy: -156.232615 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -513.735338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.735338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874909 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.075 local terms energy: -151.436330 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 3.140 (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: 280 Temperature: 1.200000 Total energy: -482.202414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.781664 (E_RNA) where: Base-Base interactions energy: -342.808 where: short stacking energy: -146.572 Base-Backbone interact. energy: -0.762 local terms energy: -141.211468 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -468.397702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286242 (E_RNA) where: Base-Base interactions energy: -322.386 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.743 local terms energy: -146.156413 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -472.130572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.130572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624830 (E_RNA) where: Base-Base interactions energy: -334.234 where: short stacking energy: -137.631 Base-Backbone interact. energy: -1.083 local terms energy: -137.307382 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -30.911 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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -463.506239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.506239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.070728 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.790 local terms energy: -128.139085 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -589.210359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982729 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -173.973 Base-Backbone interact. energy: -1.294 local terms energy: -178.538845 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 5.772 (S_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: 281 Temperature: 0.950000 Total energy: -580.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939232 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -164.077 Base-Backbone interact. energy: -1.183 local terms energy: -161.486842 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -533.874051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.366515 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.256 local terms energy: -157.906934 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -548.493939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615197 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.104 local terms energy: -155.288096 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -524.489301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.852133 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.750 local terms energy: -140.110592 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -532.875151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.875151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799462 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.496 local terms energy: -157.888650 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 1.924 (S_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: 281 Temperature: 1.200000 Total energy: -527.176179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940890 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -162.330 Base-Backbone interact. energy: 0.120 local terms energy: -147.686958 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 2.765 (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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -456.445728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.398943 (E_RNA) where: Base-Base interactions energy: -327.925 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.027 local terms energy: -131.447363 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -470.558768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.558768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.870300 (E_RNA) where: Base-Base interactions energy: -336.076 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.679 local terms energy: -134.115094 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -33.999 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -435.764809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.017652 (E_RNA) where: Base-Base interactions energy: -303.503 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.714 local terms energy: -131.801047 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -28.324 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -593.115201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375573 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -171.306 Base-Backbone interact. energy: -1.063 local terms energy: -169.721538 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -46.386 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: 282 Temperature: 0.950000 Total energy: -594.139031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668036 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -176.968 Base-Backbone interact. energy: -0.443 local terms energy: -172.351183 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -550.465183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452514 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.094 local terms energy: -157.884466 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 1.987 (S_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: -518.861928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.861928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504437 (E_RNA) where: Base-Base interactions energy: -364.047 where: short stacking energy: -147.901 Base-Backbone interact. energy: -1.038 local terms energy: -155.418776 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -508.637876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.735964 (E_RNA) where: Base-Base interactions energy: -359.730 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.420 local terms energy: -150.586181 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 2.098 (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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -507.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.424854 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.552 local terms energy: -144.356694 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -503.377913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.377913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467813 (E_RNA) where: Base-Base interactions energy: -352.962 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.844 local terms energy: -151.662072 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 2.090 (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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -488.067548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.067548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.465221 (E_RNA) where: Base-Base interactions energy: -351.011 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.601 local terms energy: -138.853921 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -475.431488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.104155 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -143.993 Base-Backbone interact. energy: -1.099 local terms energy: -124.615667 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -467.075674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.075674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.311833 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -143.030 Base-Backbone interact. energy: -0.493 local terms energy: -128.024345 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -34.771 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: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -603.150307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408500 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.450 local terms energy: -171.861103 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -45.483 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -578.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331673 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.010 local terms energy: -170.735569 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -554.910672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302501 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.366 local terms energy: -162.645831 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -543.875804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421689 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.736 local terms energy: -169.130460 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.858 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -517.899790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.899790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.968349 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.756 local terms energy: -142.765600 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -42.510 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -500.519355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484743 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.388 local terms energy: -146.891530 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 2.965 (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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -511.216424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.216424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.447476 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -161.256 Base-Backbone interact. energy: -1.270 local terms energy: -136.964952 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 1.231 (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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -483.900566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.539047 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.997 local terms energy: -138.593374 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 2.638 (S_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: 283 Temperature: 1.300000 Total energy: -464.727739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989590 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -133.210 Base-Backbone interact. energy: -0.780 local terms energy: -136.888385 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -450.638125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.638125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.471948 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -127.515 Base-Backbone interact. energy: -1.038 local terms energy: -117.490969 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -589.224642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024281 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -180.715 Base-Backbone interact. energy: -0.173 local terms energy: -171.412924 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 4.800 (S_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: 284 Temperature: 0.950000 Total energy: -579.606240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015920 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.216 local terms energy: -168.745845 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -550.508006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555832 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.237 local terms energy: -156.582416 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -558.429196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167168 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.400 local terms energy: -162.025724 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 1.738 (S_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: 284 Temperature: 1.100000 Total energy: -534.037983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158675 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.821 local terms energy: -156.684291 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -502.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.173445 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.718 local terms energy: -150.735667 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -484.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.961650 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -142.736 Base-Backbone interact. energy: -1.276 local terms energy: -147.700142 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -462.513220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.513220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.171402 (E_RNA) where: Base-Base interactions energy: -332.251 where: short stacking energy: -127.114 Base-Backbone interact. energy: -1.188 local terms energy: -130.732296 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. 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: -458.331427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.331427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336961 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -122.338 Base-Backbone interact. energy: -1.233 local terms energy: -144.301465 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 2.006 (S_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: 284 Temperature: 1.350000 Total energy: -447.577714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.577714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.133908 (E_RNA) where: Base-Base interactions energy: -316.809 where: short stacking energy: -120.022 Base-Backbone interact. energy: -1.611 local terms energy: -131.713252 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. 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: -579.863840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.496185 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -176.753 Base-Backbone interact. energy: -1.193 local terms energy: -175.801482 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 7.632 (S_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: 285 Temperature: 0.950000 Total energy: -578.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392021 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.709 local terms energy: -173.408931 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -536.423761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.251673 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.612 local terms energy: -156.233401 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -544.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614592 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.163 local terms energy: -159.344171 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 2.668 (S_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: 285 Temperature: 1.100000 Total energy: -524.952445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.952445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435073 (E_RNA) where: Base-Base interactions energy: -376.466 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.577 local terms energy: -149.392540 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -508.599113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.599113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.181764 (E_RNA) where: Base-Base interactions energy: -354.013 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.215 local terms energy: -155.953736 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 1.583 (S_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: 285 Temperature: 1.200000 Total energy: -510.491129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023950 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.163 local terms energy: -146.941582 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -473.821757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.293377 (E_RNA) where: Base-Base interactions energy: -332.209 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.338 local terms energy: -141.746221 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.648 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: 285 Temperature: 1.300000 Total energy: -453.778551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.778551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608846 (E_RNA) where: Base-Base interactions energy: -326.943 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.933 local terms energy: -127.733128 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -30.088 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -446.960980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.963471 (E_RNA) where: Base-Base interactions energy: -326.035 where: short stacking energy: -122.079 Base-Backbone interact. energy: 0.433 local terms energy: -122.361928 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 1.002 (S_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: 286 Temperature: 0.900000 Total energy: -595.799219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704301 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.490 local terms energy: -170.481484 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -580.719406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643594 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.007 local terms energy: -172.949967 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -539.738728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243523 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.103 local terms energy: -152.711112 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -528.754157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856998 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.216 local terms energy: -167.214267 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 2.103 (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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -522.095527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.745659 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.772 local terms energy: -131.581688 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -520.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949432 (E_RNA) where: Base-Base interactions energy: -368.867 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.063 local terms energy: -152.019642 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -37.357 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: 286 Temperature: 1.200000 Total energy: -489.797990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.797990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312978 (E_RNA) where: Base-Base interactions energy: -348.495 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.024 local terms energy: -144.793654 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -466.589303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.589303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.603670 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.999 local terms energy: -135.832129 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -33.525 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -483.295599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.295599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.107081 (E_RNA) where: Base-Base interactions energy: -348.624 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.117 local terms energy: -136.365961 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -472.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.321883 (E_RNA) where: Base-Base interactions energy: -338.822 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.573 local terms energy: -134.926666 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 2.187 (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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -601.537515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946143 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -181.347 Base-Backbone interact. energy: -1.126 local terms energy: -168.833409 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -581.354276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861964 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -188.296 Base-Backbone interact. energy: -1.372 local terms energy: -184.596123 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 6.508 (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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -566.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126721 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.202 local terms energy: -158.555608 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -517.319592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.319592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905916 (E_RNA) where: Base-Base interactions energy: -375.136 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.914 local terms energy: -144.856467 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 3.586 (S_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: 287 Temperature: 1.100000 Total energy: -530.998132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.998132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.555378 (E_RNA) where: Base-Base interactions energy: -380.720 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.274 local terms energy: -153.560963 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -467.672590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.277524 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.759 local terms energy: -136.306037 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -492.938124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.233329 (E_RNA) where: Base-Base interactions energy: -345.427 where: short stacking energy: -146.442 Base-Backbone interact. energy: -2.451 local terms energy: -147.355786 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -490.055010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.424808 (E_RNA) where: Base-Base interactions energy: -347.971 where: short stacking energy: -135.614 Base-Backbone interact. energy: 0.799 local terms energy: -145.252906 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 2.370 (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: 287 Temperature: 1.300000 Total energy: -475.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.554668 (E_RNA) where: Base-Base interactions energy: -330.289 where: short stacking energy: -137.334 Base-Backbone interact. energy: -1.760 local terms energy: -144.505170 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 1.233 (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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -453.876824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.876824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.940091 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -135.205 Base-Backbone interact. energy: -0.291 local terms energy: -118.808440 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -586.206415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719323 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.436 local terms energy: -176.585249 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 4.513 (S_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: 288 Temperature: 0.950000 Total energy: -589.072062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115215 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -181.115 Base-Backbone interact. energy: -1.215 local terms energy: -155.051815 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 1.043 (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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -531.758612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.712021 (E_RNA) where: Base-Base interactions energy: -383.680 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.653 local terms energy: -149.378828 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -552.566439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905221 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.398 local terms energy: -158.987244 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -533.861470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026431 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.686 local terms energy: -157.395677 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. 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: -482.577308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282671 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -155.977 Base-Backbone interact. energy: -1.441 local terms energy: -152.460042 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -503.166101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.491352 (E_RNA) where: Base-Base interactions energy: -355.424 where: short stacking energy: -140.055 Base-Backbone interact. energy: -1.134 local terms energy: -146.933241 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -36.325 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -477.780284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.780284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307139 (E_RNA) where: Base-Base interactions energy: -346.146 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.525 local terms energy: -134.636826 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -468.034841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.034841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727758 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -131.842 Base-Backbone interact. energy: -1.677 local terms energy: -135.586070 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -461.944811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.944811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.148133 (E_RNA) where: Base-Base interactions energy: -337.192 where: short stacking energy: -127.321 Base-Backbone interact. energy: -1.023 local terms energy: -128.933263 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 5.203 (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: 289 Temperature: 0.900000 Total energy: -590.796827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544097 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -183.482 Base-Backbone interact. energy: -0.045 local terms energy: -178.549863 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -586.576692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.097324 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.837 local terms energy: -164.143201 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -553.729817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380274 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -163.234 Base-Backbone interact. energy: -1.464 local terms energy: -172.865761 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 2.650 (S_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: 289 Temperature: 1.050000 Total energy: -532.702859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.702859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223655 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.880 local terms energy: -155.850267 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -533.297783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.518385 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.658 local terms energy: -155.270112 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 2.221 (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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -499.437235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.437235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192589 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -143.638 Base-Backbone interact. energy: -0.208 local terms energy: -148.215920 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.541 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -486.794043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.794043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267257 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.385 local terms energy: -133.619187 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -36.623 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -495.949305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960971 (E_RNA) where: Base-Base interactions energy: -356.817 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.013 local terms energy: -142.131454 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. 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: -454.619637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.893868 (E_RNA) where: Base-Base interactions energy: -333.377 where: short stacking energy: -135.166 Base-Backbone interact. energy: -1.113 local terms energy: -120.403641 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -32.356 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: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -457.945967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.945967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.584273 (E_RNA) where: Base-Base interactions energy: -336.007 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.916 local terms energy: -123.661369 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.570052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.570052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766900 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -183.067 Base-Backbone interact. energy: -0.013 local terms energy: -174.127230 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -596.574937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691882 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.277 local terms energy: -178.155561 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 1.117 (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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -546.085295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.085295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074023 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -183.143 Base-Backbone interact. energy: -0.005 local terms energy: -154.154036 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -544.439906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.761558 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.352 local terms energy: -159.273396 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.322 (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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -511.800516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.153358 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -149.111 Base-Backbone interact. energy: -2.164 local terms energy: -158.925570 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -526.120395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.625468 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.928 local terms energy: -144.902176 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -490.956871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.956871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083689 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -144.638 Base-Backbone interact. energy: -1.757 local terms energy: -150.793799 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 2.127 (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: 290 Temperature: 1.250000 Total energy: -468.638976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666184 (E_RNA) where: Base-Base interactions energy: -329.416 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.687 local terms energy: -139.562690 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -475.344189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.798393 (E_RNA) where: Base-Base interactions energy: -338.019 where: short stacking energy: -142.985 Base-Backbone interact. energy: 0.026 local terms energy: -138.805096 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -458.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.513299 (E_RNA) where: Base-Base interactions energy: -321.757 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.773 local terms energy: -137.982726 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.745 (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: 291 Temperature: 0.900000 Total energy: -591.133874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370008 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -178.462 Base-Backbone interact. energy: -0.637 local terms energy: -177.013448 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 5.236 (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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -591.411086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986762 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -184.977 Base-Backbone interact. energy: -0.569 local terms energy: -182.022070 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. 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: -562.136042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.136042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970311 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -179.155 Base-Backbone interact. energy: 0.174 local terms energy: -176.705997 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -546.789345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771629 (E_RNA) where: Base-Base interactions energy: -394.339 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.331 local terms energy: -155.101231 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 2.982 (S_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: 291 Temperature: 1.100000 Total energy: -546.581726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.581726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.648209 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.319 local terms energy: -165.460697 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -505.588563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887673 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -156.990 Base-Backbone interact. energy: 0.106 local terms energy: -146.905242 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 2.299 (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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -488.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.102843 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.346 local terms energy: -135.970394 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -471.612770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.612770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.449970 (E_RNA) where: Base-Base interactions energy: -338.713 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.069 local terms energy: -133.668276 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -469.839139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.839139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.424380 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -135.123 Base-Backbone interact. energy: -0.026 local terms energy: -142.289146 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -463.813630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.813630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.166672 (E_RNA) where: Base-Base interactions energy: -339.540 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.707 local terms energy: -123.919244 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -35.257 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: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -580.795782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837648 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.572 local terms energy: -179.888573 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 2.042 (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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -580.990870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808991 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -178.236 Base-Backbone interact. energy: 1.917 local terms energy: -165.737256 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -560.876505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232758 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.904 local terms energy: -160.091458 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -40.189 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: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -535.304909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740280 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.587 local terms energy: -149.204724 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 2.435 (S_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: 292 Temperature: 1.100000 Total energy: -532.184647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.202970 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.025 local terms energy: -166.702747 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 2.018 (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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -511.451440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.451440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.176002 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -141.775 Base-Backbone interact. energy: -2.490 local terms energy: -145.520032 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 3.725 (S_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: 292 Temperature: 1.200000 Total energy: -488.927759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.879848 (E_RNA) where: Base-Base interactions energy: -349.709 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.097 local terms energy: -140.074235 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -38.913 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -479.442743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011009 (E_RNA) where: Base-Base interactions energy: -345.892 where: short stacking energy: -156.861 Base-Backbone interact. energy: -1.284 local terms energy: -132.834846 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -467.310563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.310563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.174515 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -139.105 Base-Backbone interact. energy: -0.372 local terms energy: -140.982635 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -438.559329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013039 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -127.867 Base-Backbone interact. energy: -1.331 local terms energy: -129.334893 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -22.795 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -576.357971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.357971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518883 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.301 local terms energy: -174.140784 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 2.161 (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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -565.076056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519161 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -177.747 Base-Backbone interact. energy: 0.522 local terms energy: -170.581668 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -556.263017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566127 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.528 local terms energy: -153.594892 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -558.919255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189554 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.473 local terms energy: -167.594976 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 2.270 (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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -531.458600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977239 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -166.913 Base-Backbone interact. energy: -1.195 local terms energy: -151.537197 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -497.956761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.956761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.645166 (E_RNA) where: Base-Base interactions energy: -345.259 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.315 local terms energy: -154.071338 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -518.248736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168959 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -141.887 Base-Backbone interact. energy: -0.253 local terms energy: -137.847046 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -488.627567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.195676 (E_RNA) where: Base-Base interactions energy: -342.663 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.279 local terms energy: -148.254207 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -472.457640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.457640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.146933 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.617 local terms energy: -136.273288 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 2.689 (S_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: 293 Temperature: 1.350000 Total energy: -454.413871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.413871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559652 (E_RNA) where: Base-Base interactions energy: -327.034 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.953 local terms energy: -129.572456 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 3.146 (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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -590.847486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948972 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -174.601 Base-Backbone interact. energy: -2.986 local terms energy: -179.107566 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 3.101 (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: 294 Temperature: 0.950000 Total energy: -575.081785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545917 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -165.343 Base-Backbone interact. energy: -1.321 local terms energy: -167.435191 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 5.464 (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: 294 Temperature: 1.000000 Total energy: -569.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449206 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.476 local terms energy: -154.940499 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 2.444 (S_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: 294 Temperature: 1.050000 Total energy: -556.870000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432018 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.643 local terms energy: -164.825900 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. 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: -527.558480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.558480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707687 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.128 local terms energy: -157.476709 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 3.149 (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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -511.568364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.568364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.455373 (E_RNA) where: Base-Base interactions energy: -356.491 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.150 local terms energy: -156.814512 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -501.918135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.078275 (E_RNA) where: Base-Base interactions energy: -354.383 where: short stacking energy: -152.450 Base-Backbone interact. energy: -1.025 local terms energy: -147.671070 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -466.574446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.574446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.271607 (E_RNA) where: Base-Base interactions energy: -332.108 where: short stacking energy: -149.390 Base-Backbone interact. energy: 0.682 local terms energy: -139.846023 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. 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: -455.308529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.308529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.886589 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -119.361 Base-Backbone interact. energy: -1.093 local terms energy: -141.416479 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -447.008493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.008493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.724160 (E_RNA) where: Base-Base interactions energy: -311.453 where: short stacking energy: -122.520 Base-Backbone interact. energy: -1.404 local terms energy: -136.866899 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 2.716 (S_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: 295 Temperature: 0.900000 Total energy: -602.915378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.391855 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -188.317 Base-Backbone interact. energy: -0.004 local terms energy: -177.880586 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -586.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187118 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.964 local terms energy: -164.159183 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.234 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -567.043588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340202 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -167.452 Base-Backbone interact. energy: -1.044 local terms energy: -170.058427 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -547.485116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386796 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.430 local terms energy: -161.077211 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -512.388471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.388471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911408 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -147.966 Base-Backbone interact. energy: 1.274 local terms energy: -142.085123 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 1.523 (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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -520.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651419 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.340 local terms energy: -140.868111 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.586 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -507.956217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.956217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048623 (E_RNA) where: Base-Base interactions energy: -359.210 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.654 local terms energy: -150.184137 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 2.092 (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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -453.632572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.632572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546390 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -133.652 Base-Backbone interact. energy: -1.419 local terms energy: -141.172674 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -462.776339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.776339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.590283 (E_RNA) where: Base-Base interactions energy: -334.972 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.240 local terms energy: -128.378092 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -36.812 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -458.478574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.478574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.127163 (E_RNA) where: Base-Base interactions energy: -324.311 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.156 local terms energy: -137.660293 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 3.649 (S_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: 296 Temperature: 0.900000 Total energy: -591.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089738 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -181.881 Base-Backbone interact. energy: 0.376 local terms energy: -168.028687 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 2.810 (S_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: 296 Temperature: 0.950000 Total energy: -581.366707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.366707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754104 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.818 local terms energy: -180.165371 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -557.663102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.698529 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -158.485 Base-Backbone interact. energy: -1.002 local terms energy: -156.348408 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 5.035 (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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -559.285287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728360 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.936 local terms energy: -160.734474 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -528.127852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967436 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -154.155 Base-Backbone interact. energy: 0.136 local terms energy: -157.514920 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -517.908845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.908845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.278259 (E_RNA) where: Base-Base interactions energy: -369.487 where: short stacking energy: -151.880 Base-Backbone interact. energy: -1.711 local terms energy: -147.080176 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.506 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -498.302574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.656865 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.488 local terms energy: -156.584118 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -470.273146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.920470 (E_RNA) where: Base-Base interactions energy: -339.632 where: short stacking energy: -138.745 Base-Backbone interact. energy: -1.318 local terms energy: -130.970099 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -465.206013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.206013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612975 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -140.216 Base-Backbone interact. energy: 0.214 local terms energy: -135.859077 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -458.776728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.776728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.539740 (E_RNA) where: Base-Base interactions energy: -320.480 where: short stacking energy: -133.006 Base-Backbone interact. energy: -1.654 local terms energy: -137.405652 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -37.611 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -596.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580336 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -174.750 Base-Backbone interact. energy: -1.346 local terms energy: -180.544629 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -586.063519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339876 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -174.509 Base-Backbone interact. energy: -1.483 local terms energy: -171.982874 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 1.276 (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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -573.993263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865342 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.767 local terms energy: -174.660162 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -531.696739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.696739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.314114 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.167 local terms energy: -171.452365 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 1.617 (S_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: 297 Temperature: 1.100000 Total energy: -563.110965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401984 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.176 local terms energy: -158.693751 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -41.148 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -521.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693396 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -142.008 Base-Backbone interact. energy: -1.454 local terms energy: -135.486311 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -490.391639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.391639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936718 (E_RNA) where: Base-Base interactions energy: -351.284 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.456 local terms energy: -139.196517 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -494.532683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047567 (E_RNA) where: Base-Base interactions energy: -353.754 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.547 local terms energy: -141.747099 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.515 (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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -472.570445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.570445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391061 (E_RNA) where: Base-Base interactions energy: -345.841 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.508 local terms energy: -128.041851 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -444.258463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.258463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.011386 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.331 local terms energy: -128.483984 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 2.753 (S_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: 298 Temperature: 0.900000 Total energy: -603.418446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843439 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.699 local terms energy: -181.956720 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -572.021977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929118 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.260 local terms energy: -168.461210 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -549.311302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.311302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757601 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -151.028 Base-Backbone interact. energy: -2.101 local terms energy: -157.780534 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -560.545579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446564 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.038 local terms energy: -161.574886 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -504.643156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.643156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.964156 (E_RNA) where: Base-Base interactions energy: -373.009 where: short stacking energy: -136.442 Base-Backbone interact. energy: -0.901 local terms energy: -132.054356 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -539.246763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745848 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -149.864 Base-Backbone interact. energy: -1.078 local terms energy: -158.123380 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -494.859321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.400960 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.810 local terms energy: -132.250650 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -485.856273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.856273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.460754 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -129.778 Base-Backbone interact. energy: 1.212 local terms energy: -138.902190 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -482.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.619038 (E_RNA) where: Base-Base interactions energy: -331.518 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.851 local terms energy: -150.250588 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -31.117 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -465.206349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.206349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.609146 (E_RNA) where: Base-Base interactions energy: -339.079 where: short stacking energy: -136.203 Base-Backbone interact. energy: -1.026 local terms energy: -126.504346 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -581.736292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752095 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.641 local terms energy: -163.695830 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 1.016 (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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -566.757793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790872 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.866 local terms energy: -156.241847 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 3.033 (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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -559.751238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834586 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.697 local terms energy: -162.277817 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 2.083 (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: 7 ===================================== Write number: 299 Temperature: 1.050000 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: -559.019820 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.101 local terms energy: -162.387857 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -514.873399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.873399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037537 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.301 local terms energy: -159.571277 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -32.039 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -555.729476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.729476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815740 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.860 local terms energy: -158.577745 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 2.086 (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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -500.103815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160453 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.524 local terms energy: -147.217211 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 3.057 (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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -484.671073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.671073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143128 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.419 local terms energy: -148.418630 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -34.288 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -447.209799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813774 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -128.923 Base-Backbone interact. energy: -1.228 local terms energy: -121.493676 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 1.604 (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: 299 Temperature: 1.350000 Total energy: -457.331278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.578423 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -133.369 Base-Backbone interact. energy: -0.793 local terms energy: -133.528096 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 1.247 (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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -577.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637410 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -173.188 Base-Backbone interact. energy: -1.112 local terms energy: -170.387069 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -574.894139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.030649 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -163.597 Base-Backbone interact. energy: -1.132 local terms energy: -167.551528 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 2.137 (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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -556.259332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882307 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -153.947 Base-Backbone interact. energy: -1.101 local terms energy: -171.844076 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -552.017261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187278 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -176.303 Base-Backbone interact. energy: -1.587 local terms energy: -155.792759 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 4.170 (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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -533.911254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.911254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998641 (E_RNA) where: Base-Base interactions energy: -364.324 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.788 local terms energy: -169.886610 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -523.557368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041297 (E_RNA) where: Base-Base interactions energy: -377.569 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.766 local terms energy: -147.706314 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -498.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426762 (E_RNA) where: Base-Base interactions energy: -345.289 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.101 local terms energy: -154.036806 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -472.513976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.513976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.063240 (E_RNA) where: Base-Base interactions energy: -333.039 where: short stacking energy: -129.800 Base-Backbone interact. energy: -0.254 local terms energy: -140.770702 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -473.062596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.146291 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -130.644 Base-Backbone interact. energy: -0.590 local terms energy: -134.816493 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 2.084 (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: 300 Temperature: 1.350000 Total energy: -421.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.914022 (E_RNA) where: Base-Base interactions energy: -314.717 where: short stacking energy: -125.523 Base-Backbone interact. energy: 2.679 local terms energy: -109.876274 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -585.347240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560899 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -168.054 Base-Backbone interact. energy: -1.175 local terms energy: -174.057837 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -574.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441937 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -161.135 Base-Backbone interact. energy: -1.717 local terms energy: -162.056978 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -554.627927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498223 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.511 local terms energy: -160.809060 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -43.005 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -552.223730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556286 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.071 local terms energy: -157.263719 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -548.750563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238574 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.339 local terms energy: -155.203503 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 3.488 (S_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: 301 Temperature: 1.150000 Total energy: -518.986123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.986123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.620459 (E_RNA) where: Base-Base interactions energy: -353.070 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.086 local terms energy: -167.463879 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -522.071759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.071759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522000 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -157.963 Base-Backbone interact. energy: -1.792 local terms energy: -160.415930 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 2.450 (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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -471.269654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.269654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.385924 (E_RNA) where: Base-Base interactions energy: -341.410 where: short stacking energy: -133.505 Base-Backbone interact. energy: 4.353 local terms energy: -135.328605 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -457.569245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.569245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.552921 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.325 local terms energy: -120.414344 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.984 (S_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: 301 Temperature: 1.350000 Total energy: -445.399150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.399150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.083737 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.499 local terms energy: -114.542025 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -585.096610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.567003 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.273 local terms energy: -168.248660 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -42.189 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -575.807564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830726 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.755 local terms energy: -173.716672 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -535.559874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.290582 (E_RNA) where: Base-Base interactions energy: -387.603 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.414 local terms energy: -149.273647 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -565.603469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452199 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.725 local terms energy: -161.432584 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 1.849 (S_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: 302 Temperature: 1.100000 Total energy: -538.799482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.236040 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.048 local terms energy: -160.746120 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 6.437 (S_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: 302 Temperature: 1.150000 Total energy: -501.527434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.871507 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.501 local terms energy: -146.978376 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 2.344 (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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -500.327007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.327007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711473 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.712 local terms energy: -139.128088 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 1.384 (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: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -475.799256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.799256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.531293 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.790 local terms energy: -132.629908 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.732 (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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -480.924276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487987 (E_RNA) where: Base-Base interactions energy: -348.494 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.262 local terms energy: -132.732348 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -445.899880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.899880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.734941 (E_RNA) where: Base-Base interactions energy: -329.446 where: short stacking energy: -125.215 Base-Backbone interact. energy: 3.823 local terms energy: -121.111545 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -26.081 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: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -582.279106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.386430 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.223 local terms energy: -169.777039 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -45.512 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.748602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328495 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.017 local terms energy: -162.077872 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. 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: -554.901592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743369 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.329 local terms energy: -162.928863 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 1.842 (S_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: -566.872858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.872858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848195 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.048 local terms energy: -164.577253 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -47.990 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -529.788328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556474 (E_RNA) where: Base-Base interactions energy: -367.584 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.169 local terms energy: -166.803338 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -525.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.966639 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.221 local terms energy: -141.500923 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -505.583585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.583585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301673 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.151 local terms energy: -141.437935 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -477.618453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.618453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687563 (E_RNA) where: Base-Base interactions energy: -338.046 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.101 local terms energy: -143.540967 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -431.290982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.290982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890679 (E_RNA) where: Base-Base interactions energy: -317.038 where: short stacking energy: -132.789 Base-Backbone interact. energy: -0.828 local terms energy: -116.024843 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 2.600 (S_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: 303 Temperature: 1.350000 Total energy: -465.442200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.250511 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -142.130 Base-Backbone interact. energy: 0.104 local terms energy: -127.314389 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 1.808 (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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -593.225616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452462 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.791 local terms energy: -176.323670 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -41.627 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -564.699096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942413 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.637 local terms energy: -168.622484 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -548.028636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286665 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -153.902 Base-Backbone interact. energy: -1.055 local terms energy: -171.536481 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 7.258 (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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -538.953484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.953484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.809188 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.634 local terms energy: -159.477873 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -533.959028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650000 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -148.472 Base-Backbone interact. energy: -1.162 local terms energy: -148.101955 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -514.454518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434060 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -159.849 Base-Backbone interact. energy: 1.361 local terms energy: -143.758363 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -513.486351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.486351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.111230 (E_RNA) where: Base-Base interactions energy: -369.740 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.343 local terms energy: -145.028552 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -500.084319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.854895 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -144.896 Base-Backbone interact. energy: -1.524 local terms energy: -155.259462 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -445.458180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.105123 (E_RNA) where: Base-Base interactions energy: -313.323 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.302 local terms energy: -132.479826 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -461.212392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.212392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.863594 (E_RNA) where: Base-Base interactions energy: -320.510 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.474 local terms energy: -140.880459 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -573.885810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094587 (E_RNA) where: Base-Base interactions energy: -409.450 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.876 local terms energy: -163.768482 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.028 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -575.573917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.644659 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -178.932 Base-Backbone interact. energy: -1.163 local terms energy: -159.160782 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 4.071 (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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -547.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495034 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.400 local terms energy: -162.376939 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 1.451 (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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -528.642259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.642259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.354560 (E_RNA) where: Base-Base interactions energy: -371.110 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.213 local terms energy: -159.030782 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -495.772435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.772435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.645845 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.261 local terms energy: -138.586023 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.873 (S_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: 305 Temperature: 1.150000 Total energy: -529.345815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.345815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842085 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.374 local terms energy: -175.705981 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -530.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.935887 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.903 local terms energy: -143.590129 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -481.738663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.738663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835802 (E_RNA) where: Base-Base interactions energy: -338.625 where: short stacking energy: -137.962 Base-Backbone interact. energy: -1.552 local terms energy: -144.658667 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -460.339216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.339216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.954452 (E_RNA) where: Base-Base interactions energy: -325.676 where: short stacking energy: -131.443 Base-Backbone interact. energy: -1.491 local terms energy: -135.786854 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -448.243865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.243865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.340753 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -127.924 Base-Backbone interact. energy: -0.032 local terms energy: -126.772513 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -572.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904651 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.702 local terms energy: -162.601866 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -38.954 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -570.282524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107407 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -182.515 Base-Backbone interact. energy: -0.068 local terms energy: -172.013522 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. 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: -535.544662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.544662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.884090 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.182 local terms energy: -160.181314 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -541.916004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.916004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026314 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.146 local terms energy: -160.143299 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 3.110 (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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -558.754986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121004 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.717 local terms energy: -171.333260 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 2.366 (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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -515.583980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.967422 (E_RNA) where: Base-Base interactions energy: -360.025 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.606 local terms energy: -156.336752 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 1.383 (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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -516.228982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.228982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669918 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.111 local terms energy: -151.256762 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -500.395635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012534 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -148.599 Base-Backbone interact. energy: -1.375 local terms energy: -133.434997 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. 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: -437.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.925459 (E_RNA) where: Base-Base interactions energy: -312.162 where: short stacking energy: -126.713 Base-Backbone interact. energy: -1.072 local terms energy: -129.691198 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -446.670430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.394092 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.956 local terms energy: -126.710526 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 1.724 (S_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: 307 Temperature: 0.900000 Total energy: -572.704120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.704120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080900 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.644 local terms energy: -163.259603 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -550.137814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960664 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -156.100 Base-Backbone interact. energy: 2.279 local terms energy: -149.195229 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -540.372533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.008919 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.319 local terms energy: -150.343048 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -546.209465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.209465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122059 (E_RNA) where: Base-Base interactions energy: -390.629 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.513 local terms energy: -156.980087 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -539.109735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609828 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.340 local terms energy: -161.595537 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 2.500 (S_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: 307 Temperature: 1.150000 Total energy: -532.347453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.347453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.499789 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.196 local terms energy: -149.373728 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -506.186590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.186590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.631975 (E_RNA) where: Base-Base interactions energy: -371.781 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.396 local terms energy: -135.454796 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.445 (S_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: 307 Temperature: 1.250000 Total energy: -469.003702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.003702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.581800 (E_RNA) where: Base-Base interactions energy: -341.480 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.606 local terms energy: -130.495526 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -457.255879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.255879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914859 (E_RNA) where: Base-Base interactions energy: -327.255 where: short stacking energy: -130.854 Base-Backbone interact. energy: 0.831 local terms energy: -131.490420 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -27.544 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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -442.495494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.469533 (E_RNA) where: Base-Base interactions energy: -316.686 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.312 local terms energy: -127.471872 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 1.974 (S_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: 308 Temperature: 0.900000 Total energy: -578.187105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935829 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.416 local terms energy: -171.400960 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -560.350866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.350866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762091 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.744 local terms energy: -155.968511 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -560.512913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579059 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.284 local terms energy: -161.580653 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -41.374 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -548.806946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585782 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.898 local terms energy: -153.313316 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 1.779 (S_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: 308 Temperature: 1.100000 Total energy: -533.511130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.384246 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.338 local terms energy: -161.998203 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 2.873 (S_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: 308 Temperature: 1.150000 Total energy: -498.681292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.681292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412577 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.430 local terms energy: -142.046748 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 1.731 (S_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: 308 Temperature: 1.200000 Total energy: -488.002516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.002516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.649878 (E_RNA) where: Base-Base interactions energy: -340.710 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.842 local terms energy: -150.097943 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 3.647 (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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -484.457505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.226392 (E_RNA) where: Base-Base interactions energy: -342.571 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.494 local terms energy: -143.160750 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -479.377542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.377542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.712739 (E_RNA) where: Base-Base interactions energy: -341.446 where: short stacking energy: -151.387 Base-Backbone interact. energy: -0.454 local terms energy: -137.812781 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -431.095686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.095686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.658466 (E_RNA) where: Base-Base interactions energy: -321.666 where: short stacking energy: -124.893 Base-Backbone interact. energy: 0.121 local terms energy: -111.113810 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 1.563 (S_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: 309 Temperature: 0.900000 Total energy: -583.713702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.713702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.797163 (E_RNA) where: Base-Base interactions energy: -429.311 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.324 local terms energy: -156.162409 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 2.083 (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: 309 Temperature: 0.950000 Total energy: -570.964094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872072 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -166.292 Base-Backbone interact. energy: -1.199 local terms energy: -170.103661 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -558.892613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485100 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.697 local terms energy: -156.882928 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -43.930 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -543.184550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095806 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -162.050 Base-Backbone interact. energy: -1.003 local terms energy: -165.243135 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 1.911 (S_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: 309 Temperature: 1.100000 Total energy: -548.084810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.708612 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.564 local terms energy: -157.288380 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 3.624 (S_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: 309 Temperature: 1.150000 Total energy: -507.015649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942817 (E_RNA) where: Base-Base interactions energy: -355.225 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.968 local terms energy: -151.749961 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -46.738 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -477.633074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.633074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.119757 (E_RNA) where: Base-Base interactions energy: -327.002 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.714 local terms energy: -152.403598 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 2.487 (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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -491.621835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.621835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.996098 (E_RNA) where: Base-Base interactions energy: -348.670 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.405 local terms energy: -143.920784 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -457.529872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.529872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613481 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -145.782 Base-Backbone interact. energy: 0.069 local terms energy: -119.272454 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 2.084 (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: 309 Temperature: 1.350000 Total energy: -427.319732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.084727 (E_RNA) where: Base-Base interactions energy: -315.479 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.680 local terms energy: -112.926320 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -586.197428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276751 (E_RNA) where: Base-Base interactions energy: -422.717 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.831 local terms energy: -165.729373 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -581.373517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788614 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.326 local terms energy: -170.532065 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 2.415 (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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -549.045398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586235 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -163.543 Base-Backbone interact. energy: -1.245 local terms energy: -165.516632 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -45.568 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -558.291435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316012 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.626 local terms energy: -172.642796 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 2.025 (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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -561.995761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287005 (E_RNA) where: Base-Base interactions energy: -399.667 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.522 local terms energy: -164.098345 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 2.291 (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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -511.840270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.840270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.331276 (E_RNA) where: Base-Base interactions energy: -369.662 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.831 local terms energy: -141.838585 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -40.423 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -497.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.192076 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.882 local terms energy: -140.337424 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -462.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.634581 (E_RNA) where: Base-Base interactions energy: -313.073 where: short stacking energy: -130.362 Base-Backbone interact. energy: -0.418 local terms energy: -150.143015 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 1.580 (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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -479.527131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.527131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.611942 (E_RNA) where: Base-Base interactions energy: -345.017 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.297 local terms energy: -135.297977 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -452.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.353889 (E_RNA) where: Base-Base interactions energy: -324.097 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.245 local terms energy: -128.011698 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -37.502 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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -598.038174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019674 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.680 local terms energy: -168.041188 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -566.060225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483437 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.213 local terms energy: -163.878357 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -541.619204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498351 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.026 local terms energy: -175.110190 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 2.879 (S_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: 311 Temperature: 1.050000 Total energy: -553.015753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.015753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.736176 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.050 local terms energy: -172.607653 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -539.683804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383665 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -164.179 Base-Backbone interact. energy: -1.683 local terms energy: -154.849395 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -44.710 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -512.950789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.951445 (E_RNA) where: Base-Base interactions energy: -364.348 where: short stacking energy: -155.692 Base-Backbone interact. energy: 1.860 local terms energy: -151.463029 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -478.827204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.827204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.588682 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.439 local terms energy: -131.878170 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -476.654721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.547205 (E_RNA) where: Base-Base interactions energy: -339.434 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.578 local terms energy: -139.535311 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -433.794023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.794023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.587226 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.310 local terms energy: -121.967999 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -27.119 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -462.100095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.311177 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -136.011 Base-Backbone interact. energy: 1.190 local terms energy: -123.625757 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 2.211 (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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -591.231354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964986 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -163.063 Base-Backbone interact. energy: -2.081 local terms energy: -174.531981 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -558.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865657 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.912 local terms energy: -157.824407 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -566.095979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955116 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -177.570 Base-Backbone interact. energy: -0.301 local terms energy: -166.019696 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.859 (S_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: 312 Temperature: 1.050000 Total energy: -544.971149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.971149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159989 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.004 local terms energy: -161.907377 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.382 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: 312 Temperature: 1.100000 Total energy: -528.193838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824329 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.207 local terms energy: -158.893946 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -500.645076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.645076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.007312 (E_RNA) where: Base-Base interactions energy: -352.469 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.062 local terms energy: -149.476299 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 1.362 (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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -482.024828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.024828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594191 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.456 local terms energy: -143.148284 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -468.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.393309 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.792 local terms energy: -138.989534 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -483.326909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.326909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.084983 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.508 local terms energy: -131.069616 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 2.758 (S_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: 312 Temperature: 1.350000 Total energy: -461.469844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.469844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.735190 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -132.661 Base-Backbone interact. energy: -1.400 local terms energy: -132.603869 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -589.392765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.392765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120949 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.699 local terms energy: -165.550109 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -571.597638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225037 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.638 local terms energy: -163.772817 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -544.011508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.011508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.337067 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -163.873 Base-Backbone interact. energy: -2.089 local terms energy: -158.331906 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -532.476744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000317 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.640 local terms energy: -156.700324 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -46.475 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -516.249608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307024 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -157.626 Base-Backbone interact. energy: 0.870 local terms energy: -156.547034 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 2.057 (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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -506.135895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.135895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438511 (E_RNA) where: Base-Base interactions energy: -357.291 where: short stacking energy: -152.215 Base-Backbone interact. energy: -1.215 local terms energy: -148.932349 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -506.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376302 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.080 local terms energy: -162.183824 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 2.401 (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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -460.742879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.742879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.299451 (E_RNA) where: Base-Base interactions energy: -315.706 where: short stacking energy: -126.665 Base-Backbone interact. energy: -0.721 local terms energy: -145.872259 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -451.950137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.950137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.803644 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.425 local terms energy: -127.431994 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -466.901345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.901345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619546 (E_RNA) where: Base-Base interactions energy: -337.379 where: short stacking energy: -144.578 Base-Backbone interact. energy: 3.824 local terms energy: -135.064745 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -589.504680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.504680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.592589 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.258 local terms energy: -175.732625 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -588.552630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079237 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.735 local terms energy: -162.751545 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -563.793080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550009 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -173.363 Base-Backbone interact. energy: -1.019 local terms energy: -162.527829 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 1.757 (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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -542.765514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.765514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166528 (E_RNA) where: Base-Base interactions energy: -387.281 where: short stacking energy: -156.832 Base-Backbone interact. energy: 1.395 local terms energy: -158.280880 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 1.401 (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: 314 Temperature: 1.100000 Total energy: -514.594603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058165 (E_RNA) where: Base-Base interactions energy: -367.582 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.603 local terms energy: -148.873872 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. 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: -521.667965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.162978 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.937 local terms energy: -156.285736 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -512.016781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.016781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582795 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.026 local terms energy: -154.080471 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -492.101207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.101207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398853 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -150.784 Base-Backbone interact. energy: -1.868 local terms energy: -138.386843 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -486.315640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.315640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.235230 (E_RNA) where: Base-Base interactions energy: -352.641 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.670 local terms energy: -135.923997 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -470.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.624797 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.497 local terms energy: -135.898893 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -35.153 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -569.209578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208843 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -175.523 Base-Backbone interact. energy: -1.543 local terms energy: -168.836764 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -575.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239395 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.128 local terms energy: -148.221699 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 2.952 (S_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: 315 Temperature: 1.000000 Total energy: -562.293123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758338 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.036 local terms energy: -162.930582 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -537.790978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806974 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.273 local terms energy: -150.948271 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -519.483208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.483208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.238583 (E_RNA) where: Base-Base interactions energy: -377.336 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.291 local terms energy: -143.611683 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -36.076 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: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -502.811715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.942052 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -145.342 Base-Backbone interact. energy: -0.393 local terms energy: -142.396638 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 1.130 (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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -490.872002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.872002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.040529 (E_RNA) where: Base-Base interactions energy: -341.305 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.189 local terms energy: -149.546524 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -38.533 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -482.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.698444 (E_RNA) where: Base-Base interactions energy: -342.069 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.555 local terms energy: -142.073845 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 2.660 (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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -470.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.537498 (E_RNA) where: Base-Base interactions energy: -340.601 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.224 local terms energy: -129.712995 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -460.015816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.015816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.824980 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.975 local terms energy: -135.462705 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 2.809 (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: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -598.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075775 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -177.645 Base-Backbone interact. energy: -0.954 local terms energy: -160.987938 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.438652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.438652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847291 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -182.667 Base-Backbone interact. energy: -1.879 local terms energy: -164.988148 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -563.483194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584417 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.879 local terms energy: -171.238184 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 3.101 (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: 316 Temperature: 1.050000 Total energy: -567.673801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.060808 (E_RNA) where: Base-Base interactions energy: -400.044 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.466 local terms energy: -169.549912 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 2.387 (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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -529.171397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078859 (E_RNA) where: Base-Base interactions energy: -381.476 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.367 local terms energy: -149.235537 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -505.692608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.738946 (E_RNA) where: Base-Base interactions energy: -362.970 where: short stacking energy: -145.351 Base-Backbone interact. energy: 0.194 local terms energy: -143.962433 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -508.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.354321 (E_RNA) where: Base-Base interactions energy: -345.483 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.774 local terms energy: -164.096841 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -497.148607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844900 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.105 local terms energy: -136.880403 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 3.696 (S_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: 316 Temperature: 1.300000 Total energy: -475.698967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.065554 (E_RNA) where: Base-Base interactions energy: -338.867 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.366 local terms energy: -137.832524 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.367 (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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -468.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434931 (E_RNA) where: Base-Base interactions energy: -324.990 where: short stacking energy: -128.517 Base-Backbone interact. energy: -0.513 local terms energy: -147.932095 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 4.777 (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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -592.314181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.314181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862437 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -174.563 Base-Backbone interact. energy: 1.124 local terms energy: -177.155398 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -589.542185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410217 (E_RNA) where: Base-Base interactions energy: -417.571 where: short stacking energy: -184.736 Base-Backbone interact. energy: -0.696 local terms energy: -173.143233 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -556.674937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800750 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.179 local terms energy: -166.041952 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 3.126 (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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -540.957496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.957496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.239613 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.337 local terms energy: -168.521007 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -550.495107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558841 (E_RNA) where: Base-Base interactions energy: -392.930 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.786 local terms energy: -159.842791 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -502.038104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.349914 (E_RNA) where: Base-Base interactions energy: -347.538 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.235 local terms energy: -155.577630 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -521.059564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.059564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298735 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.187 local terms energy: -153.043473 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -470.951444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.951444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.739956 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.042 local terms energy: -144.664318 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 2.789 (S_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: 317 Temperature: 1.300000 Total energy: -453.178438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.178438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.394444 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -122.827 Base-Backbone interact. energy: 0.241 local terms energy: -125.910703 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -445.425431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.425431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.106358 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -136.865 Base-Backbone interact. energy: -1.117 local terms energy: -125.389178 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -594.672915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516103 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -185.095 Base-Backbone interact. energy: -0.510 local terms energy: -160.096275 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -594.614195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735561 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.345 local terms energy: -178.783789 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 3.121 (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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -547.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869859 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.545 local terms energy: -166.649749 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -37.466 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: 318 Temperature: 1.050000 Total energy: -534.938520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831612 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.734 local terms energy: -155.830443 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -546.853235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455822 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.092 local terms energy: -149.395997 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -508.994263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.994263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258261 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.252 local terms energy: -154.887716 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -500.102343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544635 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -140.722 Base-Backbone interact. energy: 0.178 local terms energy: -144.727718 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -501.964354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.964354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279960 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.263 local terms energy: -153.212148 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -446.090790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.090790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.551983 (E_RNA) where: Base-Base interactions energy: -310.726 where: short stacking energy: -132.136 Base-Backbone interact. energy: -1.073 local terms energy: -139.752648 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -446.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029920 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.090 local terms energy: -132.123031 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 4.490 (S_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: 319 Temperature: 0.900000 Total energy: -592.401876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750863 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.726 local terms energy: -167.871469 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 1.349 (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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -579.272495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966224 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -183.511 Base-Backbone interact. energy: -0.706 local terms energy: -163.932350 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -548.633850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275578 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -165.391 Base-Backbone interact. energy: -1.502 local terms energy: -157.188659 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -44.190 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -515.745761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.745761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837925 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -142.145 Base-Backbone interact. energy: -1.563 local terms energy: -148.609623 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 2.092 (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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -516.935004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108653 (E_RNA) where: Base-Base interactions energy: -381.045 where: short stacking energy: -148.030 Base-Backbone interact. energy: 0.149 local terms energy: -138.213368 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -513.408306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684763 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.202 local terms energy: -154.287151 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -38.081 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -496.099767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178898 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -146.761 Base-Backbone interact. energy: -1.200 local terms energy: -152.335612 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -464.021513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.621744 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -132.535 Base-Backbone interact. energy: -1.460 local terms energy: -121.436133 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -454.357783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.357783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.971651 (E_RNA) where: Base-Base interactions energy: -323.822 where: short stacking energy: -140.858 Base-Backbone interact. energy: 2.208 local terms energy: -134.358193 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 1.614 (S_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: 319 Temperature: 1.350000 Total energy: -439.911938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.911938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.988118 (E_RNA) where: Base-Base interactions energy: -315.759 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.766 local terms energy: -128.462838 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 5.076 (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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -582.502977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035385 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.403 local terms energy: -168.436392 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 2.532 (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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -578.292377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.292377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122250 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -176.411 Base-Backbone interact. energy: -1.652 local terms energy: -162.949255 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -548.764113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100962 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.861 local terms energy: -156.471833 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -45.291 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -540.176565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.176565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.886066 (E_RNA) where: Base-Base interactions energy: -368.699 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.845 local terms energy: -172.342554 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -548.196577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923396 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.068 local terms energy: -160.782391 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -44.691 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -489.260953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909301 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -145.603 Base-Backbone interact. energy: -1.694 local terms energy: -141.837368 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -477.423476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.399878 (E_RNA) where: Base-Base interactions energy: -347.496 where: short stacking energy: -138.882 Base-Backbone interact. energy: 1.147 local terms energy: -133.050226 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -472.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.021881 (E_RNA) where: Base-Base interactions energy: -343.598 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.910 local terms energy: -130.513819 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 2.410 (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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -477.298791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.298791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.655512 (E_RNA) where: Base-Base interactions energy: -340.856 where: short stacking energy: -129.637 Base-Backbone interact. energy: -1.630 local terms energy: -135.170039 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -32.958 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -454.334396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.334396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.646869 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -119.724 Base-Backbone interact. energy: 0.788 local terms energy: -127.451059 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -566.053267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344420 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -169.072 Base-Backbone interact. energy: -1.161 local terms energy: -168.574072 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -577.527816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347276 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -176.878 Base-Backbone interact. energy: 0.573 local terms energy: -169.815605 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -556.773045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.773045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378536 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.353 local terms energy: -165.728806 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -549.933595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862893 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -158.784 Base-Backbone interact. energy: -1.529 local terms energy: -156.041355 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.929 (S_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: 321 Temperature: 1.100000 Total energy: -554.033481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.826238 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.548 local terms energy: -155.137697 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 2.793 (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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -494.792851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.292108 (E_RNA) where: Base-Base interactions energy: -338.266 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.964 local terms energy: -156.062003 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -513.124634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579767 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.071 local terms energy: -150.812924 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -505.526905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.297192 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.546 local terms energy: -146.173393 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -486.239163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.239163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850109 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -140.147 Base-Backbone interact. energy: -1.462 local terms energy: -138.321673 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -36.226 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -453.829438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.829438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.766774 (E_RNA) where: Base-Base interactions energy: -331.302 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.466 local terms energy: -124.998603 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -590.590274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137939 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.740 local terms energy: -158.768006 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -569.878109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.878109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149857 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -175.327 Base-Backbone interact. energy: -2.108 local terms energy: -166.148592 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.736 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -571.969988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934530 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.680 local terms energy: -159.327353 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 1.965 (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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -541.873906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.624089 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -154.386 Base-Backbone interact. energy: -1.387 local terms energy: -161.129938 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -508.211306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.211306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.642601 (E_RNA) where: Base-Base interactions energy: -356.737 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.246 local terms energy: -151.659442 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.948 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -545.742320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919852 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.254 local terms energy: -145.312230 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 2.178 (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: 322 Temperature: 1.200000 Total energy: -478.700489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.700489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.959780 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.093 local terms energy: -150.854350 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -475.764336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.764336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.103170 (E_RNA) where: Base-Base interactions energy: -346.395 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.482 local terms energy: -130.226639 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -467.666377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.775963 (E_RNA) where: Base-Base interactions energy: -341.057 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.254 local terms energy: -130.465147 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 4.110 (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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -437.134703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.526641 (E_RNA) where: Base-Base interactions energy: -314.186 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.652 local terms energy: -124.689185 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 2.392 (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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -600.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808740 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.164 local terms energy: -172.740505 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -45.152 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -575.509005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468498 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.461 local terms energy: -163.649067 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -557.549425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867644 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -158.001 Base-Backbone interact. energy: -1.554 local terms energy: -162.791861 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -540.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908014 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -158.790 Base-Backbone interact. energy: -1.720 local terms energy: -159.499054 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. 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: -513.032973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.061562 (E_RNA) where: Base-Base interactions energy: -357.878 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.180 local terms energy: -157.002769 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -510.705491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.705491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.760170 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.378 local terms energy: -146.548313 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -42.835 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -516.273802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.831856 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.230 local terms energy: -130.404007 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -475.302593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.944729 (E_RNA) where: Base-Base interactions energy: -337.424 where: short stacking energy: -127.910 Base-Backbone interact. energy: -1.010 local terms energy: -139.510934 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -482.551669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.551669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732319 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -157.197 Base-Backbone interact. energy: -1.443 local terms energy: -135.473386 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 3.181 (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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -446.898399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.898399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.199200 (E_RNA) where: Base-Base interactions energy: -330.370 where: short stacking energy: -144.559 Base-Backbone interact. energy: 1.699 local terms energy: -118.528191 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -35.278 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -596.776641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323749 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -188.018 Base-Backbone interact. energy: -0.758 local terms energy: -172.690227 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -576.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279283 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -156.192 Base-Backbone interact. energy: -1.036 local terms energy: -160.088826 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -534.711051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260309 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.611 local terms energy: -151.589750 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -521.146869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.513182 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.438 local terms energy: -159.054373 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -514.277254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014128 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.082 local terms energy: -143.507425 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -515.568452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.568452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.970469 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -153.688 Base-Backbone interact. energy: -1.341 local terms energy: -148.624247 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 3.402 (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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -510.591322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537663 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.167 local terms energy: -155.376527 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -44.198 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -474.980775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110541 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.182 local terms energy: -147.132159 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.693913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.396344 (E_RNA) where: Base-Base interactions energy: -342.119 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.197 local terms energy: -141.475023 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -444.760224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.760224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.069407 (E_RNA) where: Base-Base interactions energy: -329.808 where: short stacking energy: -130.331 Base-Backbone interact. energy: -0.666 local terms energy: -114.595780 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -30.550 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -591.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816741 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -187.441 Base-Backbone interact. energy: -3.263 local terms energy: -177.629302 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -580.029519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205810 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.061 local terms energy: -173.764831 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -526.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655918 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -156.070 Base-Backbone interact. energy: -1.594 local terms energy: -152.906834 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -523.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328841 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.640 local terms energy: -160.370536 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 3.235 (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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -520.544197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.536013 (E_RNA) where: Base-Base interactions energy: -365.061 where: short stacking energy: -149.748 Base-Backbone interact. energy: 0.778 local terms energy: -159.253460 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -498.364827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.559222 (E_RNA) where: Base-Base interactions energy: -352.207 where: short stacking energy: -141.862 Base-Backbone interact. energy: -1.513 local terms energy: -146.838649 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 2.194 (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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -480.643945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.403557 (E_RNA) where: Base-Base interactions energy: -338.505 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.382 local terms energy: -143.517102 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 1.760 (S_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: 325 Temperature: 1.250000 Total energy: -466.198734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.198734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.113291 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.486 local terms energy: -137.592054 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -484.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.048393 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.675 local terms energy: -131.275706 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -32.067 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -439.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.920920 (E_RNA) where: Base-Base interactions energy: -315.934 where: short stacking energy: -120.865 Base-Backbone interact. energy: 0.121 local terms energy: -125.108251 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 1.038 (S_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: 326 Temperature: 0.900000 Total energy: -594.445298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093641 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.740 local terms energy: -174.016025 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.213 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -576.917473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.917473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376249 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -160.394 Base-Backbone interact. energy: -1.850 local terms energy: -167.213721 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 2.459 (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: 326 Temperature: 1.000000 Total energy: -539.955760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604088 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.890 local terms energy: -148.836051 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -543.705324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274497 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -161.279 Base-Backbone interact. energy: 0.314 local terms energy: -148.830398 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -539.060790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.060790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.161700 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.415 local terms energy: -158.934584 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -507.595529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.595529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654885 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.112 local terms energy: -145.691194 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -39.301 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -478.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.909396 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.824 local terms energy: -134.519721 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -472.874244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.874244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.862559 (E_RNA) where: Base-Base interactions energy: -335.557 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.488 local terms energy: -143.817780 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -475.000300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.000300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.688640 (E_RNA) where: Base-Base interactions energy: -336.302 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.079 local terms energy: -141.307384 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -420.066658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.066658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.051079 (E_RNA) where: Base-Base interactions energy: -307.623 where: short stacking energy: -127.506 Base-Backbone interact. energy: 2.486 local terms energy: -115.913856 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.984 (S_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: 327 Temperature: 0.900000 Total energy: -596.694054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227553 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -192.584 Base-Backbone interact. energy: -1.952 local terms energy: -171.452152 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.237 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -582.894217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.717959 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -182.690 Base-Backbone interact. energy: -0.554 local terms energy: -171.859226 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -547.604480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.039517 (E_RNA) where: Base-Base interactions energy: -392.522 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.170 local terms energy: -157.348002 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 2.435 (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: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -552.760486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516871 (E_RNA) where: Base-Base interactions energy: -394.725 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.775 local terms energy: -159.017122 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -529.948378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.948378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.230082 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.332 local terms energy: -149.468852 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -506.949437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.949437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.030115 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.971 local terms energy: -141.959929 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -485.905636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.755455 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.336 local terms energy: -146.133654 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -483.008760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041806 (E_RNA) where: Base-Base interactions energy: -339.385 where: short stacking energy: -136.962 Base-Backbone interact. energy: -1.227 local terms energy: -143.429567 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -486.125600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.125600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694981 (E_RNA) where: Base-Base interactions energy: -345.144 where: short stacking energy: -137.439 Base-Backbone interact. energy: -1.230 local terms energy: -140.321194 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -31.465 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -427.088148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.088148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.064791 (E_RNA) where: Base-Base interactions energy: -302.262 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.748 local terms energy: -127.054728 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -589.481741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518965 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -188.078 Base-Backbone interact. energy: -1.633 local terms energy: -173.461717 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 1.037 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -576.691184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.717214 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.107 local terms energy: -174.835163 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 2.026 (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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -582.694156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.694156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.580692 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.073 local terms energy: -170.212367 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -557.048994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.048994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109153 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.680 local terms energy: -175.727939 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 5.060 (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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -525.772660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996762 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.788 local terms energy: -151.211084 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -512.226191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449976 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -154.735 Base-Backbone interact. energy: 1.354 local terms energy: -140.087345 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -509.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.589762 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -153.423 Base-Backbone interact. energy: -1.999 local terms energy: -161.161009 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -482.517941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.517941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.474435 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.086 local terms energy: -139.053914 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -463.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.594328 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -126.920 Base-Backbone interact. energy: -0.388 local terms energy: -134.491486 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -477.430910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.430910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849972 (E_RNA) where: Base-Base interactions energy: -341.398 where: short stacking energy: -137.612 Base-Backbone interact. energy: -1.251 local terms energy: -136.201059 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 1.419 (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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -594.117639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152096 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.087 local terms energy: -179.242161 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 1.034 (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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -566.575917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606798 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.449 local terms energy: -175.225640 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 2.031 (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: 329 Temperature: 1.000000 Total energy: -556.890085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.890085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.416134 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.524 local terms energy: -175.501992 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. 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: -550.803361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368281 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.034 local terms energy: -160.285563 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -540.825731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913642 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -153.832 Base-Backbone interact. energy: 0.067 local terms energy: -139.872481 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -531.888149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.166744 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.208 local terms energy: -154.285111 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -512.887745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.887745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371281 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -156.352 Base-Backbone interact. energy: -1.020 local terms energy: -148.443252 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 1.484 (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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -460.625243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.625243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.081915 (E_RNA) where: Base-Base interactions energy: -334.519 where: short stacking energy: -138.522 Base-Backbone interact. energy: -1.988 local terms energy: -126.574940 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -457.770835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.770835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093361 (E_RNA) where: Base-Base interactions energy: -320.821 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.359 local terms energy: -137.913024 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 1.323 (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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -451.219125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.219125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.406702 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.024 local terms energy: -147.007780 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 3.188 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.874223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187139 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -188.307 Base-Backbone interact. energy: -1.377 local terms energy: -169.493751 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -577.718205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978448 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.919 local terms energy: -169.682260 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -548.077168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.549254 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.286 local terms energy: -161.146671 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -566.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843044 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.695 local terms energy: -169.537632 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 2.624 (S_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: 330 Temperature: 1.100000 Total energy: -533.892536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.892536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622647 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.201 local terms energy: -145.970105 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -506.014771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.014771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.513084 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.444 local terms energy: -137.463577 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -39.923 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -494.102765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.102765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.560075 (E_RNA) where: Base-Base interactions energy: -356.729 where: short stacking energy: -150.122 Base-Backbone interact. energy: 0.464 local terms energy: -139.295478 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 1.457 (S_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: 330 Temperature: 1.250000 Total energy: -464.100534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.100534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.373259 (E_RNA) where: Base-Base interactions energy: -336.716 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.980 local terms energy: -130.677583 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 4.273 (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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -477.955126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.955126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.600789 (E_RNA) where: Base-Base interactions energy: -343.767 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.836 local terms energy: -135.998394 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 2.646 (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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -452.737663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.737663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.778304 (E_RNA) where: Base-Base interactions energy: -317.436 where: short stacking energy: -115.896 Base-Backbone interact. energy: -1.064 local terms energy: -136.278341 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -599.421043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344407 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.871 local terms energy: -174.226323 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -583.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268460 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.476 local terms energy: -179.621905 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.867 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -559.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360492 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -175.550 Base-Backbone interact. energy: -0.494 local terms energy: -149.313278 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -524.078417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.078417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913421 (E_RNA) where: Base-Base interactions energy: -370.409 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.489 local terms energy: -154.014699 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -40.413 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: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -551.553694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944338 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.663 local terms energy: -160.761847 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 2.391 (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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -531.180120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.180120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073126 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -153.744 Base-Backbone interact. energy: -1.140 local terms energy: -142.372264 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -482.895703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269330 (E_RNA) where: Base-Base interactions energy: -335.733 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.521 local terms energy: -148.015814 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 1.374 (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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -473.082281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146494 (E_RNA) where: Base-Base interactions energy: -344.586 where: short stacking energy: -159.972 Base-Backbone interact. energy: -1.235 local terms energy: -133.325570 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -460.120551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.120551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023633 (E_RNA) where: Base-Base interactions energy: -317.013 where: short stacking energy: -115.229 Base-Backbone interact. energy: -1.103 local terms energy: -144.907929 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. 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: -457.382087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.636283 (E_RNA) where: Base-Base interactions energy: -328.119 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.171 local terms energy: -131.346460 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -594.803083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849485 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -186.767 Base-Backbone interact. energy: -0.516 local terms energy: -164.639905 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 2.046 (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: 332 Temperature: 0.950000 Total energy: -594.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153525 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -186.969 Base-Backbone interact. energy: -1.196 local terms energy: -181.544693 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 1.252 (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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -544.872912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.263589 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.885 local terms energy: -172.348424 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -47.624 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -541.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844886 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.615 local terms energy: -163.770539 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -555.815647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978402 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.917 local terms energy: -154.543999 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -513.161922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.093730 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.805 local terms energy: -151.174411 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -490.254111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.746810 (E_RNA) where: Base-Base interactions energy: -352.609 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.780 local terms energy: -137.357471 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.073 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -473.917522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.475698 (E_RNA) where: Base-Base interactions energy: -343.885 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.413 local terms energy: -132.178202 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -488.142729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.142729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467630 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.078 local terms energy: -134.552464 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.376 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -421.129932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120239 (E_RNA) where: Base-Base interactions energy: -291.441 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.439 local terms energy: -132.240450 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -594.729828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215674 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.026 local terms energy: -177.667613 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953793 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.217 local terms energy: -167.961714 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 3.186 (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: 333 Temperature: 1.000000 Total energy: -552.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858842 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.265 local terms energy: -164.165100 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -547.057165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.057165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364916 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.918 local terms energy: -159.080116 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -39.269 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -527.675781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.675781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.066939 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.712 local terms energy: -151.240510 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.479 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -493.122300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.122300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.372286 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -144.890 Base-Backbone interact. energy: 0.150 local terms energy: -137.826204 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -35.881 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -485.717495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116700 (E_RNA) where: Base-Base interactions energy: -345.553 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.707 local terms energy: -141.856491 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 2.399 (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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -501.313124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.313124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.701906 (E_RNA) where: Base-Base interactions energy: -364.656 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.064 local terms energy: -136.981693 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -468.848425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.848425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.870259 (E_RNA) where: Base-Base interactions energy: -333.814 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.654 local terms energy: -137.402498 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. 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: -469.877850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.877850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.921745 (E_RNA) where: Base-Base interactions energy: -344.099 where: short stacking energy: -138.137 Base-Backbone interact. energy: 0.266 local terms energy: -129.088646 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -594.170653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545365 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.277 local terms energy: -174.066538 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -553.494557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.494557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970080 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.723 local terms energy: -168.496215 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -552.405238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.405238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960598 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -168.031 Base-Backbone interact. energy: -1.103 local terms energy: -146.442573 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -567.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037083 (E_RNA) where: Base-Base interactions energy: -390.377 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.438 local terms energy: -177.222458 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -54.078 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -532.080227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.080227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412251 (E_RNA) where: Base-Base interactions energy: -381.556 where: short stacking energy: -159.745 Base-Backbone interact. energy: 0.782 local terms energy: -151.638730 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.347 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -505.596130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.596130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621304 (E_RNA) where: Base-Base interactions energy: -357.166 where: short stacking energy: -150.622 Base-Backbone interact. energy: -1.442 local terms energy: -147.013476 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.827 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: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -488.825614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475337 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -142.226 Base-Backbone interact. energy: 1.972 local terms energy: -146.520076 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.650 (S_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: 334 Temperature: 1.250000 Total energy: -452.712022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.712022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.983860 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -134.466 Base-Backbone interact. energy: -1.905 local terms energy: -139.688836 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -469.058853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.143914 (E_RNA) where: Base-Base interactions energy: -347.616 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.958 local terms energy: -123.570196 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 3.085 (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: 334 Temperature: 1.350000 Total energy: -455.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.874475 (E_RNA) where: Base-Base interactions energy: -316.260 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.515 local terms energy: -141.099519 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -583.994850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.994850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821713 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -175.598 Base-Backbone interact. energy: -0.533 local terms energy: -171.977725 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. 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: -571.353016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.789676 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.303 local terms energy: -167.918816 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -559.426165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522804 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -155.520 Base-Backbone interact. energy: -1.085 local terms energy: -164.362441 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 5.097 (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: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -542.990660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.990660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.194846 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.262 local terms energy: -148.660703 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 2.204 (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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -558.550852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.550852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691440 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -175.154 Base-Backbone interact. energy: -1.698 local terms energy: -161.474573 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -505.102899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.102899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.507851 (E_RNA) where: Base-Base interactions energy: -356.881 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.416 local terms energy: -150.210946 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -520.627553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.627553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613098 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.362 local terms energy: -154.159804 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -472.944891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.944891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.654640 (E_RNA) where: Base-Base interactions energy: -341.321 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.070 local terms energy: -134.263895 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 2.710 (S_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: 335 Temperature: 1.300000 Total energy: -453.771487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.682536 (E_RNA) where: Base-Base interactions energy: -322.679 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.269 local terms energy: -131.734502 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -30.476 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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -466.374513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.217160 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.058 local terms energy: -134.555085 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 1.843 (S_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: 336 Temperature: 0.900000 Total energy: -608.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629415 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -181.240 Base-Backbone interact. energy: -0.318 local terms energy: -183.886523 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -576.966456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474322 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.876 local terms energy: -167.973967 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 2.508 (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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -569.108316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490423 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -173.767 Base-Backbone interact. energy: 0.146 local terms energy: -164.013297 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -529.546979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333981 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.114 local terms energy: -146.468971 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -529.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.609473 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.916 local terms energy: -146.941450 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -503.006023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.006023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.403918 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.073 local terms energy: -136.819359 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.398 (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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -495.909762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.909762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.224562 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -142.828 Base-Backbone interact. energy: -0.495 local terms energy: -149.277311 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -483.276177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.823639 (E_RNA) where: Base-Base interactions energy: -341.221 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.220 local terms energy: -142.382131 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -37.243 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -470.651643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.651643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.353276 (E_RNA) where: Base-Base interactions energy: -336.492 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.147 local terms energy: -134.713365 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -434.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.495355 (E_RNA) where: Base-Base interactions energy: -315.005 where: short stacking energy: -134.115 Base-Backbone interact. energy: -1.132 local terms energy: -120.358029 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 1.721 (S_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: 337 Temperature: 0.900000 Total energy: -600.159528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663364 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.612 local terms energy: -173.066667 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -563.312056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417737 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.420 local terms energy: -172.841088 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 2.106 (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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -558.769902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231110 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.270 local terms energy: -165.790869 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -47.540 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -531.983176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653695 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.633 local terms energy: -154.266265 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -538.903304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.903304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071903 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.166 local terms energy: -150.372180 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 2.169 (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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -517.953771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.953771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219094 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.475 local terms energy: -168.712476 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 2.265 (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: 337 Temperature: 1.200000 Total energy: -504.937782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779006 (E_RNA) where: Base-Base interactions energy: -363.215 where: short stacking energy: -152.665 Base-Backbone interact. energy: 0.250 local terms energy: -144.814709 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -493.295496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.914136 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -151.043 Base-Backbone interact. energy: -1.404 local terms energy: -163.401302 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -475.057640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.057640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.051963 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -148.104 Base-Backbone interact. energy: 2.808 local terms energy: -134.438306 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -456.043342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.043342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.854023 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.737 local terms energy: -131.136057 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -598.037318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.002487 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -178.268 Base-Backbone interact. energy: -1.251 local terms energy: -167.593275 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -566.127453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.127453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986911 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -168.602 Base-Backbone interact. energy: -1.074 local terms energy: -164.472112 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 2.859 (S_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: 338 Temperature: 1.000000 Total energy: -558.439476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149512 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.854 local terms energy: -165.867473 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -530.340121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.340121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572491 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.218 local terms energy: -147.883543 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -533.573939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.158428 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -151.495 Base-Backbone interact. energy: -1.053 local terms energy: -146.815339 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -524.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078632 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -160.151 Base-Backbone interact. energy: -1.810 local terms energy: -142.372753 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.235 (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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -504.215399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.215399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.841021 (E_RNA) where: Base-Base interactions energy: -341.426 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.813 local terms energy: -163.601569 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -474.372566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.023454 (E_RNA) where: Base-Base interactions energy: -343.644 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.164 local terms energy: -134.215724 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 3.651 (S_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: 338 Temperature: 1.300000 Total energy: -470.459481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.459481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.124269 (E_RNA) where: Base-Base interactions energy: -329.911 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.581 local terms energy: -141.632404 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -439.337873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.337873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.477873 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -125.047 Base-Backbone interact. energy: -1.371 local terms energy: -110.411355 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 1.140 (S_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: -596.443924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683149 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -173.499 Base-Backbone interact. energy: 0.005 local terms energy: -184.596069 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 1.239 (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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -576.677836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555867 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -175.929 Base-Backbone interact. energy: -1.254 local terms energy: -167.702444 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 2.878 (S_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: 339 Temperature: 1.000000 Total energy: -579.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.644987 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -176.746 Base-Backbone interact. energy: 0.093 local terms energy: -176.846430 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -552.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.723459 (E_RNA) where: Base-Base interactions energy: -395.023 where: short stacking energy: -166.717 Base-Backbone interact. energy: -1.232 local terms energy: -156.468511 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -51.204 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -551.527538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374458 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.330 local terms energy: -154.334559 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 5.847 (S_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: 339 Temperature: 1.150000 Total energy: -535.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551747 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -166.486 Base-Backbone interact. energy: -1.288 local terms energy: -165.218166 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -509.949209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.949209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185250 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.217 local terms energy: -138.674417 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -503.172984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835356 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -146.692 Base-Backbone interact. energy: -1.979 local terms energy: -136.989155 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -463.000437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.000437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.162504 (E_RNA) where: Base-Base interactions energy: -332.124 where: short stacking energy: -135.407 Base-Backbone interact. energy: -1.618 local terms energy: -132.420744 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -441.432397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.432397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.044611 (E_RNA) where: Base-Base interactions energy: -308.249 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.423 local terms energy: -134.372133 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 1.612 (S_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: -597.751767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.667108 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -182.024 Base-Backbone interact. energy: -0.549 local terms energy: -183.475385 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -587.121999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.447666 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.608 local terms energy: -161.943778 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -542.655462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.655462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.318135 (E_RNA) where: Base-Base interactions energy: -380.358 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.008 local terms energy: -162.951789 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -43.621 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -541.451022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612142 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.578 local terms energy: -153.071452 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -44.668 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -525.600152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.600152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092679 (E_RNA) where: Base-Base interactions energy: -368.831 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.206 local terms energy: -159.055181 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -515.946857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.998327 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -145.126 Base-Backbone interact. energy: 0.590 local terms energy: -156.343383 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 8.051 (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: 340 Temperature: 1.200000 Total energy: -498.703950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620730 (E_RNA) where: Base-Base interactions energy: -355.563 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.337 local terms energy: -144.721127 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -474.372666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.786441 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -129.443 Base-Backbone interact. energy: -1.047 local terms energy: -137.613503 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -471.295611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.295611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156664 (E_RNA) where: Base-Base interactions energy: -318.934 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.164 local terms energy: -154.058613 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -466.552537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.552537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.463208 (E_RNA) where: Base-Base interactions energy: -349.559 where: short stacking energy: -140.701 Base-Backbone interact. energy: -1.207 local terms energy: -117.698075 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.911 (S_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: -592.380839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808034 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -178.813 Base-Backbone interact. energy: -1.984 local terms energy: -175.393376 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -46.802 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -575.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.799878 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -179.794 Base-Backbone interact. energy: -0.677 local terms energy: -179.605703 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -576.403085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008539 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.814 local terms energy: -173.424770 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -529.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.724215 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.676 local terms energy: -151.531879 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -42.659 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -527.899931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840567 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.385 local terms energy: -154.448277 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -508.956839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.643987 (E_RNA) where: Base-Base interactions energy: -365.199 where: short stacking energy: -149.461 Base-Backbone interact. energy: 2.148 local terms energy: -150.593489 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -468.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618136 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -151.161 Base-Backbone interact. energy: 0.172 local terms energy: -129.695194 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 5.703 (S_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: 341 Temperature: 1.250000 Total energy: -488.110343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.110343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.188786 (E_RNA) where: Base-Base interactions energy: -350.026 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.576 local terms energy: -139.586557 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 2.078 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -476.401363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.401363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.784492 (E_RNA) where: Base-Base interactions energy: -348.468 where: short stacking energy: -143.121 Base-Backbone interact. energy: 0.201 local terms energy: -130.517836 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 2.383 (S_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: 341 Temperature: 1.350000 Total energy: -464.548557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.548557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.081889 (E_RNA) where: Base-Base interactions energy: -339.825 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.588 local terms energy: -124.669581 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -599.016495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207373 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -177.468 Base-Backbone interact. energy: -0.169 local terms energy: -171.083202 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 1.191 (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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -575.087736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.087736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835389 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -176.014 Base-Backbone interact. energy: -1.384 local terms energy: -164.585753 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -577.115524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431202 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -181.759 Base-Backbone interact. energy: -2.311 local terms energy: -172.854180 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 2.316 (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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -554.635515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604761 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -163.451 Base-Backbone interact. energy: -1.057 local terms energy: -155.792062 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.969 (S_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: 342 Temperature: 1.100000 Total energy: -524.842659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.842659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.949790 (E_RNA) where: Base-Base interactions energy: -374.084 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.083 local terms energy: -153.782209 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 3.107 (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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -526.277935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.277935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672364 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -143.687 Base-Backbone interact. energy: -1.877 local terms energy: -156.889384 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 6.394 (S_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: 342 Temperature: 1.200000 Total energy: -481.890860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.890860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.146858 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.850 local terms energy: -118.724916 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -461.842488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.657310 (E_RNA) where: Base-Base interactions energy: -320.076 where: short stacking energy: -129.491 Base-Backbone interact. energy: -1.379 local terms energy: -142.202190 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -461.055371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.055371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.800702 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.779 local terms energy: -129.096205 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -28.505 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -454.608584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.353107 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -141.226 Base-Backbone interact. energy: -1.403 local terms energy: -131.947480 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 1.745 (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: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.281360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672571 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.275 local terms energy: -158.727287 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -588.067888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.067888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775956 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -179.751 Base-Backbone interact. energy: -0.130 local terms energy: -172.826064 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 2.708 (S_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: 343 Temperature: 1.000000 Total energy: -571.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019402 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.937 local terms energy: -168.589346 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 2.782 (S_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: 343 Temperature: 1.050000 Total energy: -549.229496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993741 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.776 local terms energy: -160.803791 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 2.764 (S_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: 343 Temperature: 1.100000 Total energy: -521.765911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.821476 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -150.112 Base-Backbone interact. energy: 1.179 local terms energy: -147.100399 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -533.407218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447924 (E_RNA) where: Base-Base interactions energy: -380.678 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.390 local terms energy: -155.379814 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 3.041 (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: 343 Temperature: 1.200000 Total energy: -497.516086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834639 (E_RNA) where: Base-Base interactions energy: -360.367 where: short stacking energy: -151.715 Base-Backbone interact. energy: 0.364 local terms energy: -138.831357 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -468.585588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273590 (E_RNA) where: Base-Base interactions energy: -343.825 where: short stacking energy: -139.200 Base-Backbone interact. energy: -0.971 local terms energy: -124.477838 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.807 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: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -453.355144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.355144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.960334 (E_RNA) where: Base-Base interactions energy: -316.737 where: short stacking energy: -128.859 Base-Backbone interact. energy: -1.475 local terms energy: -135.747844 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -436.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.083667 (E_RNA) where: Base-Base interactions energy: -306.185 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.406 local terms energy: -134.492843 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -592.318671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.964241 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -180.494 Base-Backbone interact. energy: -0.520 local terms energy: -184.174572 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. 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: -581.993806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.993806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332228 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.670 local terms energy: -173.687509 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -566.812387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399982 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.856 local terms energy: -172.994100 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 2.588 (S_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: 344 Temperature: 1.050000 Total energy: -545.523735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706853 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.495 local terms energy: -157.575796 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -532.204985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.204985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541041 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.520 local terms energy: -159.029071 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.730 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: 344 Temperature: 1.150000 Total energy: -500.571462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.671942 (E_RNA) where: Base-Base interactions energy: -357.533 where: short stacking energy: -140.135 Base-Backbone interact. energy: -1.138 local terms energy: -145.000894 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -480.410932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449134 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.246 local terms energy: -129.282574 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 2.038 (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: 344 Temperature: 1.250000 Total energy: -470.048368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.048368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.743145 (E_RNA) where: Base-Base interactions energy: -337.171 where: short stacking energy: -135.815 Base-Backbone interact. energy: 0.543 local terms energy: -137.115941 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -467.913960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.913960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508184 (E_RNA) where: Base-Base interactions energy: -333.823 where: short stacking energy: -135.897 Base-Backbone interact. energy: -1.085 local terms energy: -135.599461 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 2.594 (S_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: 344 Temperature: 1.350000 Total energy: -487.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.216571 (E_RNA) where: Base-Base interactions energy: -339.641 where: short stacking energy: -141.484 Base-Backbone interact. energy: -1.207 local terms energy: -148.367981 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -584.966676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587960 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -183.501 Base-Backbone interact. energy: -0.813 local terms energy: -164.881785 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.634 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: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -579.726751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262970 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.581 local terms energy: -175.315142 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 1.536 (S_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: 345 Temperature: 1.000000 Total energy: -563.756921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.135162 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -181.877 Base-Backbone interact. energy: -0.259 local terms energy: -168.759291 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -526.138293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.892125 (E_RNA) where: Base-Base interactions energy: -373.255 where: short stacking energy: -156.413 Base-Backbone interact. energy: -1.462 local terms energy: -153.174904 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 1.754 (S_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: 345 Temperature: 1.100000 Total energy: -544.287882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889296 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -161.970 Base-Backbone interact. energy: -2.813 local terms energy: -156.653528 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -37.732 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -502.929025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163771 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -143.552 Base-Backbone interact. energy: 0.242 local terms energy: -148.958450 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -36.076 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: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -532.220665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450178 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.757 local terms energy: -146.932502 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 4.230 (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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -494.436288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.436288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.967391 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.033 local terms energy: -146.209757 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -39.981 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -471.776347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.776347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.314843 (E_RNA) where: Base-Base interactions energy: -336.175 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.658 local terms energy: -135.482046 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -29.471 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -467.931435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.931435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.846786 (E_RNA) where: Base-Base interactions energy: -334.466 where: short stacking energy: -141.430 Base-Backbone interact. energy: -0.245 local terms energy: -135.135754 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -580.168489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222796 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.342 local terms energy: -180.316634 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 1.054 (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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -556.972144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.972144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541908 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -176.056 Base-Backbone interact. energy: -0.738 local terms energy: -159.410344 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -558.192046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603802 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -171.650 Base-Backbone interact. energy: 0.141 local terms energy: -165.071281 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 1.412 (S_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: 346 Temperature: 1.050000 Total energy: -533.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295400 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.723 local terms energy: -151.675342 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 2.688 (S_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: 346 Temperature: 1.100000 Total energy: -557.184860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.270887 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -181.393 Base-Backbone interact. energy: -0.154 local terms energy: -152.682723 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -44.048 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -504.035948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.035948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863598 (E_RNA) where: Base-Base interactions energy: -357.585 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.086 local terms energy: -148.192800 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -499.107457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.937755 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.409 local terms energy: -142.233606 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -499.229237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.229237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893854 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.126 local terms energy: -141.211122 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -480.174513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.036323 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -146.574 Base-Backbone interact. energy: 0.109 local terms energy: -126.549793 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 1.862 (S_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: 346 Temperature: 1.350000 Total energy: -454.948706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.948706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.565860 (E_RNA) where: Base-Base interactions energy: -329.211 where: short stacking energy: -129.513 Base-Backbone interact. energy: -1.020 local terms energy: -125.335023 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -33.458 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: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -591.474515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.474515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367375 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -183.457 Base-Backbone interact. energy: -0.245 local terms energy: -177.218065 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -548.338738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.338738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995890 (E_RNA) where: Base-Base interactions energy: -381.062 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.136 local terms energy: -168.798625 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -577.435561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121713 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -181.638 Base-Backbone interact. energy: -1.243 local terms energy: -173.916583 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -548.038793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495782 (E_RNA) where: Base-Base interactions energy: -382.685 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.305 local terms energy: -165.506677 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -514.233727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.561552 (E_RNA) where: Base-Base interactions energy: -371.268 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.368 local terms energy: -144.925357 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 2.328 (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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -523.243793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.243793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893627 (E_RNA) where: Base-Base interactions energy: -378.260 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.776 local terms energy: -148.858198 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -516.792140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.660147 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -149.607 Base-Backbone interact. energy: -1.221 local terms energy: -151.265471 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -471.119109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.119109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660545 (E_RNA) where: Base-Base interactions energy: -328.731 where: short stacking energy: -120.429 Base-Backbone interact. energy: -2.689 local terms energy: -141.241011 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 1.541 (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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -467.118478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.118478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.724163 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -130.175 Base-Backbone interact. energy: -0.877 local terms energy: -128.101828 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -26.010 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: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -461.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.270685 (E_RNA) where: Base-Base interactions energy: -318.800 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.743 local terms energy: -143.728108 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 1.777 (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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -586.579626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509520 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -183.922 Base-Backbone interact. energy: -0.495 local terms energy: -175.417017 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.742 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -579.200546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438350 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.879 local terms energy: -168.520551 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -560.128064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422292 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.733 local terms energy: -160.136415 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -44.737 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -570.895260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944268 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.458 local terms energy: -160.994336 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 1.049 (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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -526.252122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.217774 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -146.607 Base-Backbone interact. energy: -1.970 local terms energy: -133.724422 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -504.062234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828935 (E_RNA) where: Base-Base interactions energy: -365.880 where: short stacking energy: -156.527 Base-Backbone interact. energy: 3.691 local terms energy: -143.639228 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -485.127284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.127284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762122 (E_RNA) where: Base-Base interactions energy: -333.605 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.364 local terms energy: -151.792931 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.860 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: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -498.584866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.803975 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -152.357 Base-Backbone interact. energy: -1.173 local terms energy: -144.808460 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 2.219 (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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -470.407664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.720081 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.780 local terms energy: -131.174444 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 4.312 (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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -452.316089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.316089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.984942 (E_RNA) where: Base-Base interactions energy: -322.480 where: short stacking energy: -126.112 Base-Backbone interact. energy: -0.383 local terms energy: -132.121784 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.669 (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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -590.245271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331615 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -165.700 Base-Backbone interact. energy: -1.142 local terms energy: -164.600090 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 1.086 (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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -576.725699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081705 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -182.777 Base-Backbone interact. energy: 0.197 local terms energy: -177.844037 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -53.422 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -558.274742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504350 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.045 local terms energy: -165.383598 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. 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: -563.624835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046776 (E_RNA) where: Base-Base interactions energy: -394.102 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.932 local terms energy: -169.012720 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -45.917 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.723255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.723255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129961 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.828 local terms energy: -152.417574 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -488.374166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.374166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.630180 (E_RNA) where: Base-Base interactions energy: -343.632 where: short stacking energy: -130.694 Base-Backbone interact. energy: -1.276 local terms energy: -143.722823 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -476.431535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.431535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.019571 (E_RNA) where: Base-Base interactions energy: -338.773 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.665 local terms energy: -137.580962 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -476.894182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.894182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.048561 (E_RNA) where: Base-Base interactions energy: -344.640 where: short stacking energy: -136.698 Base-Backbone interact. energy: -1.165 local terms energy: -132.243404 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -42.830 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -476.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.737299 (E_RNA) where: Base-Base interactions energy: -342.886 where: short stacking energy: -141.181 Base-Backbone interact. energy: 3.011 local terms energy: -138.862332 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 2.018 (S_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: 349 Temperature: 1.350000 Total energy: -472.854485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.854485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.646682 (E_RNA) where: Base-Base interactions energy: -345.233 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.362 local terms energy: -128.051390 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -592.309954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.686101 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -183.296 Base-Backbone interact. energy: -0.983 local terms energy: -174.438299 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -54.734 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -579.464983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514692 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -155.254 Base-Backbone interact. energy: -2.991 local terms energy: -157.655478 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -582.813570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905021 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.602 local terms energy: -167.504963 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -535.994532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367912 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -159.251 Base-Backbone interact. energy: -2.494 local terms energy: -155.463921 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -502.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530264 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.685 local terms energy: -146.636328 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -35.683 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -510.010008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.343302 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -155.762 Base-Backbone interact. energy: -1.390 local terms energy: -136.392658 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -489.180703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398448 (E_RNA) where: Base-Base interactions energy: -342.166 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.407 local terms energy: -148.825188 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 2.218 (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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -479.641426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.641426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.716712 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -128.599 Base-Backbone interact. energy: 0.913 local terms energy: -139.045816 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -36.766 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -467.255883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.255883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.036984 (E_RNA) where: Base-Base interactions energy: -321.720 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.608 local terms energy: -145.708908 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -37.179 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -469.583891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.583891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.628282 (E_RNA) where: Base-Base interactions energy: -350.514 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.559 local terms energy: -121.555462 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -590.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554308 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -185.449 Base-Backbone interact. energy: -1.760 local terms energy: -165.957144 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -587.370729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875569 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.599 local terms energy: -165.295788 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 2.505 (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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -571.820267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.820267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268816 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -167.336 Base-Backbone interact. energy: -1.427 local terms energy: -160.311354 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -526.623801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.623801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885924 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.947 local terms energy: -151.220609 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.396 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -528.635522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623426 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.526 local terms energy: -156.258695 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -505.140674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.140674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313691 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -139.219 Base-Backbone interact. energy: -1.049 local terms energy: -151.161273 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -34.969 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -485.121935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.121935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.520712 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.476 local terms energy: -142.224668 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -35.399 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -488.707783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.707783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.575309 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -155.230 Base-Backbone interact. energy: 2.738 local terms energy: -134.455781 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -500.475160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.475160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205073 (E_RNA) where: Base-Base interactions energy: -359.089 where: short stacking energy: -154.626 Base-Backbone interact. energy: -1.129 local terms energy: -140.986812 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -439.047109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.047109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491941 (E_RNA) where: Base-Base interactions energy: -304.292 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.131 local terms energy: -136.068533 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 1.445 (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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -594.706604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.706604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895032 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -188.134 Base-Backbone interact. energy: -1.100 local terms energy: -175.698935 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 3.188 (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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -574.164174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151298 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.812 local terms energy: -160.019404 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -569.583851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521415 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.443 local terms energy: -173.222228 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -42.574 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: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -517.637114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.637114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739876 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.561 local terms energy: -149.514081 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -516.502647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.502647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.533042 (E_RNA) where: Base-Base interactions energy: -369.030 where: short stacking energy: -149.709 Base-Backbone interact. energy: -1.016 local terms energy: -148.487679 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -504.217381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.217381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924029 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -146.144 Base-Backbone interact. energy: 0.229 local terms energy: -132.929888 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -503.719084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.719084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060654 (E_RNA) where: Base-Base interactions energy: -355.358 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.520 local terms energy: -149.182875 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -498.972785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.972785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818466 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.249 local terms energy: -139.399723 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 2.846 (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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -479.781812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535548 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.540 local terms energy: -134.845904 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -459.368622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.397521 (E_RNA) where: Base-Base interactions energy: -315.520 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.309 local terms energy: -146.569071 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -595.101232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065975 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -183.541 Base-Backbone interact. energy: -1.356 local terms energy: -173.859359 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 2.965 (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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -577.989066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622536 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.855 local terms energy: -164.211535 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -557.995878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.995878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021452 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -169.130 Base-Backbone interact. energy: -2.053 local terms energy: -163.538340 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 2.026 (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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -535.118375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423188 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -161.173 Base-Backbone interact. energy: -1.337 local terms energy: -150.758446 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -505.865729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.865729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281109 (E_RNA) where: Base-Base interactions energy: -367.642 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.142 local terms energy: -138.497102 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.471 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -503.799412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.799412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.398076 (E_RNA) where: Base-Base interactions energy: -367.830 where: short stacking energy: -151.677 Base-Backbone interact. energy: -1.193 local terms energy: -137.374973 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -487.829715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.832811 (E_RNA) where: Base-Base interactions energy: -337.897 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.412 local terms energy: -151.523860 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -495.024018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.024018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342878 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.224 local terms energy: -141.792719 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 4.319 (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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -472.160838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.160838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.389741 (E_RNA) where: Base-Base interactions energy: -342.599 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.204 local terms energy: -131.586536 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 2.229 (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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -492.880108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695068 (E_RNA) where: Base-Base interactions energy: -368.266 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.734 local terms energy: -124.695202 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -598.062743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565385 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -180.911 Base-Backbone interact. energy: -1.312 local terms energy: -186.098832 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -575.921654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529567 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -150.264 Base-Backbone interact. energy: -1.546 local terms energy: -175.057237 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 1.608 (S_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: 354 Temperature: 1.000000 Total energy: -537.412676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461566 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.442 local terms energy: -160.921593 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 1.049 (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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -548.640745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.640745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357657 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.065 local terms energy: -154.116026 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.680 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -543.146745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.827603 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.581 local terms energy: -161.098932 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -486.870114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.870114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.957308 (E_RNA) where: Base-Base interactions energy: -340.321 where: short stacking energy: -134.978 Base-Backbone interact. energy: -0.174 local terms energy: -148.462336 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -500.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.097647 (E_RNA) where: Base-Base interactions energy: -338.705 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.709 local terms energy: -161.683406 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.972 (S_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: 354 Temperature: 1.250000 Total energy: -485.964958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.964958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.979201 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.068 local terms energy: -130.714731 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 3.014 (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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -493.039866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.272367 (E_RNA) where: Base-Base interactions energy: -354.937 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.048 local terms energy: -140.287302 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 2.233 (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: 354 Temperature: 1.350000 Total energy: -488.487376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.487376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.008939 (E_RNA) where: Base-Base interactions energy: -362.648 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.411 local terms energy: -130.950651 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 5.522 (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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.821662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.219548 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.637 local terms energy: -171.511925 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -577.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826203 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.713 local terms energy: -159.792788 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 2.000 (S_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: 355 Temperature: 1.000000 Total energy: -543.098385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835177 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.827 local terms energy: -156.518108 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -541.617417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.617417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.758031 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.052 local terms energy: -160.126233 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -532.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735792 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.631 local terms energy: -164.347515 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -512.557679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701741 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.586 local terms energy: -158.769608 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 2.144 (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: 355 Temperature: 1.200000 Total energy: -487.017067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.216407 (E_RNA) where: Base-Base interactions energy: -344.210 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.769 local terms energy: -142.237091 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -35.704 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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -493.846515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.846515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913663 (E_RNA) where: Base-Base interactions energy: -334.328 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.595 local terms energy: -162.990458 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 4.067 (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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -475.343759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.343759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188657 (E_RNA) where: Base-Base interactions energy: -330.013 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.550 local terms energy: -146.625906 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 1.845 (S_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: 355 Temperature: 1.350000 Total energy: -464.069416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.069416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.420190 (E_RNA) where: Base-Base interactions energy: -326.372 where: short stacking energy: -128.349 Base-Backbone interact. energy: 1.483 local terms energy: -139.531033 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -30.443 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -589.765207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.794283 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -165.918 Base-Backbone interact. energy: 0.129 local terms energy: -173.401246 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 2.029 (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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -585.269078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692075 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -187.934 Base-Backbone interact. energy: -1.876 local terms energy: -175.837382 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -558.146273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.146273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.382355 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -167.707 Base-Backbone interact. energy: -2.046 local terms energy: -173.503494 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -525.555388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.555388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866533 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -150.824 Base-Backbone interact. energy: -1.070 local terms energy: -154.313079 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.311 (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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -529.715801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.715801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.595290 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.709 local terms energy: -158.471668 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -520.005500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.005500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.022265 (E_RNA) where: Base-Base interactions energy: -372.196 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.266 local terms energy: -150.560423 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 3.017 (S_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: -494.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.435889 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.205 local terms energy: -138.269741 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -477.973297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.973297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540917 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.969 local terms energy: -159.819470 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -463.237064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.237064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.897526 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.358 local terms energy: -133.511823 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -35.441 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: 356 Temperature: 1.350000 Total energy: -475.169892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.169892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.420865 (E_RNA) where: Base-Base interactions energy: -348.667 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.078 local terms energy: -128.675432 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 2.251 (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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -589.767211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913985 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -167.975 Base-Backbone interact. energy: 0.615 local terms energy: -169.687633 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -581.391648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.391648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455376 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -180.331 Base-Backbone interact. energy: -0.444 local terms energy: -168.823185 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -555.326216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.326216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278017 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.891 local terms energy: -171.880102 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -41.465 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -538.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.156222 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.866 local terms energy: -151.736985 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -523.216743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.460820 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.465 local terms energy: -156.555503 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 1.244 (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: 357 Temperature: 1.150000 Total energy: -494.484645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.484645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190173 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.540 local terms energy: -134.848215 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -492.573371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368257 (E_RNA) where: Base-Base interactions energy: -366.731 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.570 local terms energy: -128.066807 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 2.795 (S_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: -493.916114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.916114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098076 (E_RNA) where: Base-Base interactions energy: -358.218 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.028 local terms energy: -137.851603 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -462.246206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.246206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.605006 (E_RNA) where: Base-Base interactions energy: -324.531 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.318 local terms energy: -138.756023 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 1.359 (S_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: -445.182614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.455091 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.177 local terms energy: -138.921736 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -584.781947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171876 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.201 local terms energy: -170.356792 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -574.747326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948514 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.719 local terms energy: -173.465257 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 1.201 (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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -567.126212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053791 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.039 local terms energy: -157.741529 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -557.941691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.656306 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -176.905 Base-Backbone interact. energy: -1.046 local terms energy: -162.224160 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 1.715 (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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -515.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016299 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -150.078 Base-Backbone interact. energy: -1.024 local terms energy: -144.617629 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -505.691789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.691789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.518610 (E_RNA) where: Base-Base interactions energy: -358.801 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.232 local terms energy: -147.485355 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.870 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -503.063826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.063826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923865 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.757 local terms energy: -149.047929 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -484.991128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.218716 (E_RNA) where: Base-Base interactions energy: -340.535 where: short stacking energy: -149.192 Base-Backbone interact. energy: -1.288 local terms energy: -145.396225 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 2.228 (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: 358 Temperature: 1.300000 Total energy: -458.402739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.402739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.208730 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.715 local terms energy: -129.151270 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -442.427508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.427508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.594661 (E_RNA) where: Base-Base interactions energy: -312.110 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.152 local terms energy: -131.332226 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -35.745 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -587.022492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175825 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.197 local terms energy: -165.899457 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -588.198852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243073 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -173.541 Base-Backbone interact. energy: -1.394 local terms energy: -169.361285 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 1.044 (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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -560.524039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950735 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.699 local terms energy: -185.245845 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 2.427 (S_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: 359 Temperature: 1.050000 Total energy: -557.678268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.678268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204774 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.066 local terms energy: -163.377098 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -499.484329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.484329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.934408 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.978 local terms energy: -146.195365 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 3.450 (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: 359 Temperature: 1.150000 Total energy: -502.083915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.083915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872822 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.592 local terms energy: -146.076249 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. 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: -492.634932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.634932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.370475 (E_RNA) where: Base-Base interactions energy: -339.898 where: short stacking energy: -142.744 Base-Backbone interact. energy: -1.449 local terms energy: -153.023051 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -455.826174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.826174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.552442 (E_RNA) where: Base-Base interactions energy: -317.933 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.131 local terms energy: -140.488360 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 2.726 (S_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: 359 Temperature: 1.300000 Total energy: -468.473531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.473531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.083923 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -136.653 Base-Backbone interact. energy: 0.828 local terms energy: -130.534264 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -38.042 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -460.142508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.513536 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.089 local terms energy: -134.548738 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -36.880 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -590.525283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315970 (E_RNA) where: Base-Base interactions energy: -416.724 where: short stacking energy: -169.714 Base-Backbone interact. energy: -1.543 local terms energy: -173.049214 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -45.191 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: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -579.197418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.453905 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.787 local terms energy: -166.448477 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 2.256 (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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -573.676467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264301 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -179.803 Base-Backbone interact. energy: -1.098 local terms energy: -156.643781 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 2.588 (S_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: -537.037097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.037097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.008248 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -171.218 Base-Backbone interact. energy: 0.995 local terms energy: -165.037611 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -519.321465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772726 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.513 local terms energy: -147.738610 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -497.755862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.755862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917829 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -156.587 Base-Backbone interact. energy: 1.296 local terms energy: -141.787075 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 3.162 (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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -509.704502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.335756 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.221 local terms energy: -146.798134 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -483.538292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709901 (E_RNA) where: Base-Base interactions energy: -333.586 where: short stacking energy: -146.036 Base-Backbone interact. energy: -1.568 local terms energy: -150.556170 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 2.172 (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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -487.388993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.388993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.017367 (E_RNA) where: Base-Base interactions energy: -353.239 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.318 local terms energy: -135.460102 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -448.535012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.998064 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.968 local terms energy: -128.410953 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -587.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500525 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.900 local terms energy: -165.004669 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -47.139 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: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -584.885713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.885713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910435 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -182.262 Base-Backbone interact. energy: -1.222 local terms energy: -171.962916 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.810 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -572.634241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662320 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -166.772 Base-Backbone interact. energy: -1.270 local terms energy: -149.238162 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -531.406183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.406183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.471180 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.886 local terms energy: -156.978976 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -508.771151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.218235 (E_RNA) where: Base-Base interactions energy: -349.475 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.355 local terms energy: -161.388434 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -520.226409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.916880 (E_RNA) where: Base-Base interactions energy: -375.645 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.711 local terms energy: -145.560843 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -50.158 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -497.345255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.345255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767488 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -155.323 Base-Backbone interact. energy: -1.901 local terms energy: -144.202009 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -483.416033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.662411 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.367 local terms energy: -138.718573 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 3.246 (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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -469.176044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.176044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572078 (E_RNA) where: Base-Base interactions energy: -340.672 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.103 local terms energy: -129.797105 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 1.396 (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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -485.727076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.727076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.496731 (E_RNA) where: Base-Base interactions energy: -341.762 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.920 local terms energy: -145.814949 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 2.770 (S_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: 362 Temperature: 0.900000 Total energy: -594.784243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.094741 (E_RNA) where: Base-Base interactions energy: -414.978 where: short stacking energy: -182.939 Base-Backbone interact. energy: -3.275 local terms energy: -176.841616 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.265 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: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -584.204251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559203 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.347 local terms energy: -175.809321 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -576.150005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.365829 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.458 local terms energy: -163.805802 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -517.970460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139165 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.304 local terms energy: -137.904696 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 2.169 (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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -512.095329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.916282 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -154.836 Base-Backbone interact. energy: 0.905 local terms energy: -143.998591 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -509.704994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.704994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.548392 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.189 local terms energy: -143.873907 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -481.013086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.309570 (E_RNA) where: Base-Base interactions energy: -341.733 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.687 local terms energy: -138.888848 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -34.645 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -495.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.518530 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.246 local terms energy: -146.072873 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -477.311427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.068519 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.876 local terms energy: -137.697718 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 3.757 (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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -414.511830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726779 (E_RNA) where: Base-Base interactions energy: -284.800 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.547 local terms energy: -132.379554 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 3.215 (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: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -589.944805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821776 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -183.495 Base-Backbone interact. energy: -1.939 local terms energy: -174.499599 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -594.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884595 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.537 local terms energy: -171.455743 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 2.340 (S_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: 363 Temperature: 1.000000 Total energy: -584.629019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048130 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.790 local terms energy: -165.909356 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -536.458205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445380 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -161.714 Base-Backbone interact. energy: -1.563 local terms energy: -147.320908 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -533.155215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003550 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -151.452 Base-Backbone interact. energy: 0.304 local terms energy: -142.183923 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.737 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -503.114826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.114826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842062 (E_RNA) where: Base-Base interactions energy: -362.118 where: short stacking energy: -144.370 Base-Backbone interact. energy: -1.005 local terms energy: -140.719057 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -528.233859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264481 (E_RNA) where: Base-Base interactions energy: -367.701 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.065 local terms energy: -162.499016 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 2.031 (S_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: 363 Temperature: 1.250000 Total energy: -478.966163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.333690 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.668 local terms energy: -141.293578 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 1.368 (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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -439.445851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.010609 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.421 local terms energy: -137.053638 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -433.142899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.142899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.824878 (E_RNA) where: Base-Base interactions energy: -308.481 where: short stacking energy: -134.729 Base-Backbone interact. energy: -1.876 local terms energy: -125.468598 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 2.682 (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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -593.104373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263120 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.354 local terms energy: -172.098324 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -577.026570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335157 (E_RNA) where: Base-Base interactions energy: -403.906 where: short stacking energy: -179.378 Base-Backbone interact. energy: -1.902 local terms energy: -172.526915 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -546.417307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.417307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172316 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.263 local terms energy: -159.090574 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -41.187 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: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -532.975962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.975962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.217634 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.590 local terms energy: -159.980075 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -543.301282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653418 (E_RNA) where: Base-Base interactions energy: -385.920 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.496 local terms energy: -158.237076 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -499.106427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.106427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.166823 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -151.378 Base-Backbone interact. energy: -1.374 local terms energy: -141.864303 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -505.800968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.113804 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -155.181 Base-Backbone interact. energy: 0.504 local terms energy: -158.004951 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -504.810734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.451158 (E_RNA) where: Base-Base interactions energy: -356.054 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.691 local terms energy: -150.706146 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -461.517952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.517952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.030049 (E_RNA) where: Base-Base interactions energy: -322.121 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.153 local terms energy: -140.756806 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.512 (S_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: 364 Temperature: 1.350000 Total energy: -441.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.700255 (E_RNA) where: Base-Base interactions energy: -313.362 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.446 local terms energy: -128.892861 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -582.994453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463294 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -170.361 Base-Backbone interact. energy: -1.238 local terms energy: -158.473312 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 1.469 (S_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: 365 Temperature: 0.950000 Total energy: -579.989887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294779 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -177.727 Base-Backbone interact. energy: -2.673 local terms energy: -181.053324 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -540.771263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.727932 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.332 local terms energy: -160.492601 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -534.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411059 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.075 local terms energy: -168.326907 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -522.980005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.076270 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.337 local terms energy: -145.640898 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -534.063361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.102701 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.801 local terms energy: -150.488078 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -494.407641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.407641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.131619 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -139.735 Base-Backbone interact. energy: -1.444 local terms energy: -152.573972 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -477.438658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.265546 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -136.228 Base-Backbone interact. energy: -1.664 local terms energy: -125.460550 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -31.392 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -457.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346928 (E_RNA) where: Base-Base interactions energy: -330.983 where: short stacking energy: -140.498 Base-Backbone interact. energy: -1.147 local terms energy: -126.217180 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -39.391 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -467.891291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.891291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877829 (E_RNA) where: Base-Base interactions energy: -331.006 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.579 local terms energy: -138.292195 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -593.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007904 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.102 local terms energy: -159.881419 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -582.895960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962327 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -179.754 Base-Backbone interact. energy: -0.338 local terms energy: -167.894262 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 2.066 (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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -563.119242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.844634 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.753 local terms energy: -165.818948 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -528.381184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861924 (E_RNA) where: Base-Base interactions energy: -388.329 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.562 local terms energy: -142.971037 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -541.425846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692621 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -169.176 Base-Backbone interact. energy: -1.224 local terms energy: -153.691260 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 1.267 (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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -537.152776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.152776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.512429 (E_RNA) where: Base-Base interactions energy: -385.536 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.213 local terms energy: -151.763537 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -45.075 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -498.382719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759399 (E_RNA) where: Base-Base interactions energy: -358.454 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.259 local terms energy: -140.045948 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -38.264 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -465.927582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.927582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.072217 (E_RNA) where: Base-Base interactions energy: -334.269 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.222 local terms energy: -133.581677 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.145 (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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -460.023652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.122870 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -121.660 Base-Backbone interact. energy: 0.080 local terms energy: -131.872381 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -481.688405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407281 (E_RNA) where: Base-Base interactions energy: -347.875 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.204 local terms energy: -135.327914 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -584.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815642 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -167.530 Base-Backbone interact. energy: -1.099 local terms energy: -167.444143 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 2.277 (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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -589.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273364 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -178.351 Base-Backbone interact. energy: -1.336 local terms energy: -176.207202 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -49.749 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -566.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463186 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.666 local terms energy: -169.095644 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -541.529065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918969 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.416 local terms energy: -155.634740 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 3.390 (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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -519.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912483 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.728 local terms energy: -160.994864 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -538.513308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.513308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323619 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -167.529 Base-Backbone interact. energy: -1.984 local terms energy: -146.042388 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -510.111682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.198805 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.079 local terms energy: -144.420142 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -473.274680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.274680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809663 (E_RNA) where: Base-Base interactions energy: -333.642 where: short stacking energy: -148.255 Base-Backbone interact. energy: 0.390 local terms energy: -146.557159 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 6.535 (S_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: 367 Temperature: 1.300000 Total energy: -467.366736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.366736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.556385 (E_RNA) where: Base-Base interactions energy: -337.330 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.806 local terms energy: -130.419877 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -29.901 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -441.637550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.637550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.668129 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.293 local terms energy: -121.923687 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -571.522529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684314 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.202 local terms energy: -162.677477 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.347 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -573.495858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063352 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -180.229 Base-Backbone interact. energy: -2.204 local terms energy: -167.133304 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -570.723939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052033 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -166.576 Base-Backbone interact. energy: 0.329 local terms energy: -155.327675 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 1.328 (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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -541.727431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742978 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.507 local terms energy: -150.677531 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -534.440941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593855 (E_RNA) where: Base-Base interactions energy: -370.730 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.850 local terms energy: -165.014224 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 2.153 (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: 368 Temperature: 1.150000 Total energy: -492.722484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.895838 (E_RNA) where: Base-Base interactions energy: -356.142 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.730 local terms energy: -136.023924 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -36.695 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: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -492.596126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.596126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063384 (E_RNA) where: Base-Base interactions energy: -345.250 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.249 local terms energy: -151.565048 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -472.097419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.796625 (E_RNA) where: Base-Base interactions energy: -338.339 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.570 local terms energy: -134.887826 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -479.729150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.729150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.364443 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.088 local terms energy: -148.713213 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -454.084276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.084276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.941798 (E_RNA) where: Base-Base interactions energy: -323.410 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.146 local terms energy: -133.385864 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -583.766571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905448 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -170.624 Base-Backbone interact. energy: -1.204 local terms energy: -163.309097 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -49.569 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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -583.686035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177723 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.201 local terms energy: -172.407277 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 1.492 (S_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: 369 Temperature: 1.000000 Total energy: -576.961171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410479 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -178.143 Base-Backbone interact. energy: -2.033 local terms energy: -172.870790 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -553.703841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481871 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.101 local terms energy: -156.612808 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -508.685053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.796088 (E_RNA) where: Base-Base interactions energy: -362.682 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.838 local terms energy: -148.275723 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 3.111 (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: 369 Temperature: 1.150000 Total energy: -524.882120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237248 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -149.299 Base-Backbone interact. energy: -1.328 local terms energy: -150.549225 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -491.055709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.055709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524487 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.905 local terms energy: -136.374475 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -477.291259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.291259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692003 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.321 local terms energy: -139.269624 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 1.401 (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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -457.731080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.731080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783656 (E_RNA) where: Base-Base interactions energy: -323.139 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.123 local terms energy: -137.521220 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 3.053 (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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -447.509865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418743 (E_RNA) where: Base-Base interactions energy: -314.646 where: short stacking energy: -119.112 Base-Backbone interact. energy: -1.257 local terms energy: -133.516153 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -583.076605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730483 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.222 local terms energy: -166.160739 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -578.583556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220313 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.713 local terms energy: -156.147736 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.166 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.640465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307995 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.218 local terms energy: -180.561581 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -558.551811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937854 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -161.353 Base-Backbone interact. energy: 0.071 local terms energy: -170.347035 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -514.675313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.914848 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.629 local terms energy: -148.310285 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.388 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -505.311976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.311976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.394864 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.489 local terms energy: -148.428668 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -495.241029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.241029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.328004 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.812 local terms energy: -146.281205 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.948 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -473.522777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.522777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676818 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.831 local terms energy: -136.808499 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -29.015 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -462.118075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.198623 (E_RNA) where: Base-Base interactions energy: -327.055 where: short stacking energy: -142.061 Base-Backbone interact. energy: -0.138 local terms energy: -137.006337 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 2.081 (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: 370 Temperature: 1.350000 Total energy: -426.543434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.543434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.102773 (E_RNA) where: Base-Base interactions energy: -301.446 where: short stacking energy: -132.064 Base-Backbone interact. energy: -1.385 local terms energy: -125.272610 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -588.859490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.859490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052085 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.713 local terms energy: -175.376070 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -567.707532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951706 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -164.053 Base-Backbone interact. energy: -2.353 local terms energy: -161.153279 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -562.122718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213534 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.224 local terms energy: -165.316422 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -536.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.452845 (E_RNA) where: Base-Base interactions energy: -370.861 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.652 local terms energy: -166.939980 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. 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: -527.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851717 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -147.025 Base-Backbone interact. energy: 0.054 local terms energy: -155.931064 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -523.421820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.939081 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.302 local terms energy: -153.519675 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 1.517 (S_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: 371 Temperature: 1.200000 Total energy: -491.104558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.729806 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -131.770 Base-Backbone interact. energy: -1.848 local terms energy: -144.926226 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -484.538085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.538085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703494 (E_RNA) where: Base-Base interactions energy: -354.511 where: short stacking energy: -138.844 Base-Backbone interact. energy: 0.960 local terms energy: -132.151942 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -472.248817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.248817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150898 (E_RNA) where: Base-Base interactions energy: -340.884 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.891 local terms energy: -132.376755 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.902 (S_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: 371 Temperature: 1.350000 Total energy: -442.274574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.274574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.750678 (E_RNA) where: Base-Base interactions energy: -316.975 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.823 local terms energy: -126.951983 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 2.476 (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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -580.689579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779846 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.987 local terms energy: -160.212391 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -580.648864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005719 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.555 local terms energy: -164.754726 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -554.023031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.602819 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.322 local terms energy: -177.646625 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 2.580 (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: 372 Temperature: 1.050000 Total energy: -533.621459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.621459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297675 (E_RNA) where: Base-Base interactions energy: -375.914 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.634 local terms energy: -158.750199 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -538.911620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762106 (E_RNA) where: Base-Base interactions energy: -386.214 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.790 local terms energy: -153.757763 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 1.850 (S_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: -513.102214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.102214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388106 (E_RNA) where: Base-Base interactions energy: -364.013 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.668 local terms energy: -151.707273 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.286 (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: 372 Temperature: 1.200000 Total energy: -507.858854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.479142 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -139.388 Base-Backbone interact. energy: 1.007 local terms energy: -148.062636 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -460.765809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.765809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.968911 (E_RNA) where: Base-Base interactions energy: -320.936 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.523 local terms energy: -139.510265 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -31.505 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -478.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308111 (E_RNA) where: Base-Base interactions energy: -336.475 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.491 local terms energy: -143.342857 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 2.200 (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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -442.088728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.088728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.106305 (E_RNA) where: Base-Base interactions energy: -322.526 where: short stacking energy: -130.645 Base-Backbone interact. energy: 0.892 local terms energy: -121.471983 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -593.711103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538068 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.382 local terms energy: -169.667203 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -41.064 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -582.397058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.397058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.578860 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.305 local terms energy: -161.560622 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -45.752 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -560.885246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298940 (E_RNA) where: Base-Base interactions energy: -397.485 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.111 local terms energy: -165.703509 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 2.414 (S_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: 373 Temperature: 1.050000 Total energy: -543.826613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192466 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.666 local terms energy: -156.711923 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -565.836150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100791 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.381 local terms energy: -160.175116 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 4.265 (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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -519.203070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.203070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755847 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.832 local terms energy: -147.115231 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. 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: -480.007938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.007938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424694 (E_RNA) where: Base-Base interactions energy: -347.919 where: short stacking energy: -148.729 Base-Backbone interact. energy: -1.518 local terms energy: -134.987795 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 4.417 (S_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: 373 Temperature: 1.250000 Total energy: -486.650670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.650670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053335 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.150 local terms energy: -140.608458 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -448.440203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.752876 (E_RNA) where: Base-Base interactions energy: -323.466 where: short stacking energy: -124.853 Base-Backbone interact. energy: -0.097 local terms energy: -129.190430 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -455.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.015453 (E_RNA) where: Base-Base interactions energy: -323.152 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.380 local terms energy: -134.483269 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450683 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.474 local terms energy: -167.466567 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 1.049 (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: 374 Temperature: 0.950000 Total energy: -583.863677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.863677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.238458 (E_RNA) where: Base-Base interactions energy: -415.669 where: short stacking energy: -171.495 Base-Backbone interact. energy: -1.533 local terms energy: -167.036103 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -556.297208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979470 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.852 local terms energy: -154.698475 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 1.682 (S_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: 374 Temperature: 1.050000 Total energy: -532.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656714 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.570 local terms energy: -158.167528 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -517.849308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938160 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -146.643 Base-Backbone interact. energy: 1.105 local terms energy: -163.631278 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 3.089 (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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -523.159586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233020 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.194 local terms energy: -154.276202 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 3.073 (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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -497.915936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.195599 (E_RNA) where: Base-Base interactions energy: -341.237 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.166 local terms energy: -159.792861 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -479.355583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359222 (E_RNA) where: Base-Base interactions energy: -346.892 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.090 local terms energy: -135.557475 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 3.004 (S_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: 374 Temperature: 1.300000 Total energy: -480.099956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.099956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.486701 (E_RNA) where: Base-Base interactions energy: -333.303 where: short stacking energy: -134.235 Base-Backbone interact. energy: -1.011 local terms energy: -149.173109 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 3.387 (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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -445.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.481265 (E_RNA) where: Base-Base interactions energy: -318.650 where: short stacking energy: -136.013 Base-Backbone interact. energy: -0.175 local terms energy: -128.656296 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -590.510983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194269 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -167.115 Base-Backbone interact. energy: -1.182 local terms energy: -163.197368 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -576.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.870416 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.145 local terms energy: -167.141757 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 2.211 (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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -569.700480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.923508 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.066 local terms energy: -152.294055 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -536.275602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.275602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.084248 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -149.775 Base-Backbone interact. energy: -1.348 local terms energy: -152.727622 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -38.632 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -528.963396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.844105 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.339 local terms energy: -157.276773 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -522.539542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621596 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -151.059 Base-Backbone interact. energy: 1.238 local terms energy: -150.042144 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 3.082 (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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -505.970716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491078 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -148.334 Base-Backbone interact. energy: -1.119 local terms energy: -135.967077 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -490.730091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796838 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.450 local terms energy: -135.024326 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.067 (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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -459.830634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.470648 (E_RNA) where: Base-Base interactions energy: -326.786 where: short stacking energy: -143.182 Base-Backbone interact. energy: -1.263 local terms energy: -134.421513 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.640 (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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -450.488881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.488881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.054787 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.199 local terms energy: -138.127050 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -27.328 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -589.118444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.118444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089245 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -179.856 Base-Backbone interact. energy: -0.110 local terms energy: -176.722611 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -585.892522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.892522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533457 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.272 local terms energy: -160.516860 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -577.203690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863184 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -164.466 Base-Backbone interact. energy: 0.385 local terms energy: -158.858042 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.659 (S_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: 376 Temperature: 1.050000 Total energy: -561.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.309866 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.566 local terms energy: -164.753439 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -544.871185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790993 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -161.512 Base-Backbone interact. energy: 7.209 local terms energy: -163.558408 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -520.307551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.307551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312626 (E_RNA) where: Base-Base interactions energy: -367.128 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.025 local terms energy: -155.159703 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 2.005 (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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -502.205747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.205747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549636 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.388 local terms energy: -139.485956 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -502.554066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.554066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429024 (E_RNA) where: Base-Base interactions energy: -352.593 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.684 local terms energy: -151.152760 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -470.515868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.475799 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.706 local terms energy: -138.182591 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -451.376657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.376657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.291739 (E_RNA) where: Base-Base interactions energy: -336.104 where: short stacking energy: -133.716 Base-Backbone interact. energy: 3.563 local terms energy: -119.750113 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -590.308314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028051 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -178.866 Base-Backbone interact. energy: -0.053 local terms energy: -170.844141 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -571.575284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493372 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.597 local terms energy: -163.322244 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -557.340858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932975 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.094 local terms energy: -155.639546 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -554.354335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.354335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977204 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.120 local terms energy: -148.096029 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 1.623 (S_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: 377 Temperature: 1.100000 Total energy: -543.283773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071018 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -159.429 Base-Backbone interact. energy: -1.890 local terms energy: -161.675729 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -46.415 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -504.574186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.574186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.599834 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.514 local terms energy: -131.477607 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 2.026 (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: 377 Temperature: 1.200000 Total energy: -512.890334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048158 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -145.455 Base-Backbone interact. energy: 0.079 local terms energy: -148.478201 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 3.158 (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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -468.218579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.218579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.423495 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.936 local terms energy: -131.561470 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 2.205 (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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -485.394603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.394603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.418470 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.303 local terms energy: -142.554635 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -458.839617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.839617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617800 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -134.652 Base-Backbone interact. energy: 1.440 local terms energy: -126.341494 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.778 (S_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: 378 Temperature: 0.900000 Total energy: -581.586700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.943231 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.098 local terms energy: -171.343996 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -576.800825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503175 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -163.321 Base-Backbone interact. energy: -1.078 local terms energy: -156.683642 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -565.096955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307348 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.960 local terms energy: -160.383224 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -539.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.885224 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.394 local terms energy: -157.926263 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -530.128571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.213788 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.617 local terms energy: -151.068573 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -508.528147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487938 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.945 local terms energy: -148.473947 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 1.960 (S_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: 378 Temperature: 1.200000 Total energy: -492.770863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.610896 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.293 local terms energy: -132.168638 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -493.835547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809895 (E_RNA) where: Base-Base interactions energy: -349.467 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.460 local terms energy: -145.882671 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 1.974 (S_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: 378 Temperature: 1.300000 Total energy: -483.492933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.492933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593461 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.921 local terms energy: -135.799341 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -464.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.426517 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.343 local terms energy: -137.346034 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 2.293 (S_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: 379 Temperature: 0.900000 Total energy: -597.567974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.946060 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.151 local terms energy: -179.025150 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -578.933086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982623 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.447 local terms energy: -157.616716 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 2.050 (S_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: 379 Temperature: 1.000000 Total energy: -549.963556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.659650 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.488 local terms energy: -163.421994 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -522.891307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995273 (E_RNA) where: Base-Base interactions energy: -373.434 where: short stacking energy: -159.363 Base-Backbone interact. energy: 0.479 local terms energy: -154.039884 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 4.104 (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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -512.258605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.258605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156524 (E_RNA) where: Base-Base interactions energy: -374.699 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.589 local terms energy: -139.868357 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 2.898 (S_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: 379 Temperature: 1.150000 Total energy: -490.512687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.512687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643014 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -148.463 Base-Backbone interact. energy: -1.235 local terms energy: -130.913161 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 8.130 (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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -497.829551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.142920 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.159 local terms energy: -148.505324 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.313 (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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -473.662315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.662315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.221527 (E_RNA) where: Base-Base interactions energy: -343.199 where: short stacking energy: -145.479 Base-Backbone interact. energy: 3.239 local terms energy: -134.261355 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -469.017265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.017265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867500 (E_RNA) where: Base-Base interactions energy: -340.387 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.460 local terms energy: -129.020386 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -451.263762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.561310 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -132.180 Base-Backbone interact. energy: 2.597 local terms energy: -146.582340 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 2.298 (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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -594.991182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640993 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.335 local terms energy: -181.171468 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -584.942620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263270 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.436 local terms energy: -168.108835 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -556.859680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912479 (E_RNA) where: Base-Base interactions energy: -401.326 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.460 local terms energy: -157.126913 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -531.874528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.874528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.125544 (E_RNA) where: Base-Base interactions energy: -375.379 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.907 local terms energy: -156.839857 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -508.939286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.939286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757648 (E_RNA) where: Base-Base interactions energy: -363.583 where: short stacking energy: -146.594 Base-Backbone interact. energy: -1.870 local terms energy: -145.304640 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 1.818 (S_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: 380 Temperature: 1.150000 Total energy: -496.577260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439165 (E_RNA) where: Base-Base interactions energy: -358.458 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.879 local terms energy: -138.102305 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -498.895158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.895158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760784 (E_RNA) where: Base-Base interactions energy: -361.116 where: short stacking energy: -140.198 Base-Backbone interact. energy: -1.339 local terms energy: -137.306418 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -478.616092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.616092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438614 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -145.146 Base-Backbone interact. energy: -1.285 local terms energy: -123.249096 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -466.481119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.481119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.695695 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -138.496 Base-Backbone interact. energy: 0.111 local terms energy: -133.379113 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -470.646794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341740 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -145.882 Base-Backbone interact. energy: -1.267 local terms energy: -130.722583 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710832 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.247 local terms energy: -161.372775 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -578.116451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153224 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -161.234 Base-Backbone interact. energy: 0.637 local terms energy: -165.273381 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -545.623683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907571 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.130 local terms energy: -151.730233 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.284 (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: 381 Temperature: 1.050000 Total energy: -525.280110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.280110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.649543 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -154.860 Base-Backbone interact. energy: -1.058 local terms energy: -152.350088 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.369 (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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -532.323639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.323639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156934 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.612 local terms energy: -152.642693 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -521.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217848 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.357 local terms energy: -164.422893 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 2.343 (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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -482.955422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.955422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437284 (E_RNA) where: Base-Base interactions energy: -358.951 where: short stacking energy: -143.459 Base-Backbone interact. energy: 0.045 local terms energy: -126.531613 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -475.101901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.101901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.134119 (E_RNA) where: Base-Base interactions energy: -348.771 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.336 local terms energy: -127.027143 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -461.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.594346 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -123.557 Base-Backbone interact. energy: -0.690 local terms energy: -138.031538 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 2.337 (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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -448.745731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.745731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.764949 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.740 local terms energy: -120.364203 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -597.655328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.865059 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.468 local terms energy: -167.684751 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 2.210 (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: 382 Temperature: 0.950000 Total energy: -575.368793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.368793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563819 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.455 local terms energy: -162.953543 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -534.020116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.020116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625853 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.062 local terms energy: -157.670332 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -561.300080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.965255 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -172.197 Base-Backbone interact. energy: -0.675 local terms energy: -156.774904 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -45.736 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -522.292975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146166 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.961 local terms energy: -146.240150 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 3.853 (S_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: 382 Temperature: 1.150000 Total energy: -526.318922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872187 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -165.297 Base-Backbone interact. energy: -1.134 local terms energy: -143.750423 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -481.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579383 (E_RNA) where: Base-Base interactions energy: -362.877 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.732 local terms energy: -119.970059 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 1.674 (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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -482.984238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.984238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.026327 (E_RNA) where: Base-Base interactions energy: -344.107 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.368 local terms energy: -140.551497 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -456.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.998244 (E_RNA) where: Base-Base interactions energy: -323.427 where: short stacking energy: -135.502 Base-Backbone interact. energy: -1.273 local terms energy: -133.298213 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -449.156197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.156197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.303097 (E_RNA) where: Base-Base interactions energy: -327.761 where: short stacking energy: -126.495 Base-Backbone interact. energy: 0.108 local terms energy: -122.650104 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -592.722759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954285 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.022 local terms energy: -168.645583 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -590.492893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957888 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.151 local terms energy: -172.934422 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 1.465 (S_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: -530.466679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.448482 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.079 local terms energy: -157.917706 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -527.808381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.808381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542359 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -156.021 Base-Backbone interact. energy: -1.655 local terms energy: -157.743906 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -522.000015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397235 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.785 local terms energy: -150.165293 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -514.759191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.759191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668451 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -147.757 Base-Backbone interact. energy: -1.140 local terms energy: -130.378802 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -503.152166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.604415 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -158.083 Base-Backbone interact. energy: -1.031 local terms energy: -137.759783 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -473.464084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.464084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.082963 (E_RNA) where: Base-Base interactions energy: -331.805 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.798 local terms energy: -141.479973 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -456.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772926 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -131.275 Base-Backbone interact. energy: 1.372 local terms energy: -129.812305 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -453.890070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.890070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226807 (E_RNA) where: Base-Base interactions energy: -322.483 where: short stacking energy: -120.307 Base-Backbone interact. energy: -1.305 local terms energy: -130.438362 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -24.538 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: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -586.569773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419933 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -169.494 Base-Backbone interact. energy: -1.017 local terms energy: -171.981660 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 1.850 (S_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: 384 Temperature: 0.950000 Total energy: -599.019412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.019412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.326252 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.202 local terms energy: -173.566144 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 1.307 (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: 384 Temperature: 1.000000 Total energy: -550.964450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.019960 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -167.370 Base-Backbone interact. energy: -1.193 local terms energy: -166.512783 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 3.056 (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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -527.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723023 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -153.501 Base-Backbone interact. energy: -1.476 local terms energy: -155.680518 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -526.913855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.123620 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -147.061 Base-Backbone interact. energy: -1.016 local terms energy: -150.472700 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.210 (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: 384 Temperature: 1.150000 Total energy: -511.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.895635 (E_RNA) where: Base-Base interactions energy: -349.444 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.161 local terms energy: -164.290802 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -492.051449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.051449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.241327 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.662 local terms energy: -145.759092 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -502.579180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932593 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -145.268 Base-Backbone interact. energy: 1.317 local terms energy: -157.620803 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -453.402263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.402263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.573836 (E_RNA) where: Base-Base interactions energy: -321.920 where: short stacking energy: -123.460 Base-Backbone interact. energy: -1.015 local terms energy: -131.638481 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 1.172 (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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -449.649226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.649226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.077980 (E_RNA) where: Base-Base interactions energy: -320.774 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.791 local terms energy: -129.512701 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.764628 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -178.244 Base-Backbone interact. energy: -1.280 local terms energy: -164.774001 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 1.911 (S_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: 385 Temperature: 0.950000 Total energy: -583.542086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288058 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.433 local terms energy: -175.445424 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -557.730521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776251 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -175.113 Base-Backbone interact. energy: 0.092 local terms energy: -162.610168 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 2.046 (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: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -545.376522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323993 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.458 local terms energy: -160.663951 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -514.283826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.283826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.263355 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -151.336 Base-Backbone interact. energy: 0.201 local terms energy: -142.512972 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -495.245350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.245350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.445653 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.759 local terms energy: -139.501089 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 1.200 (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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -464.510913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.510913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.205578 (E_RNA) where: Base-Base interactions energy: -326.565 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.500 local terms energy: -139.141082 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -483.852679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433611 (E_RNA) where: Base-Base interactions energy: -328.511 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.729 local terms energy: -155.193334 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -41.113 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -494.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527331 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -156.973 Base-Backbone interact. energy: 1.999 local terms energy: -146.464871 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -451.052080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.052080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.902954 (E_RNA) where: Base-Base interactions energy: -325.623 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.805 local terms energy: -125.475520 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -583.916909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696008 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.400 local terms energy: -170.721400 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 1.779 (S_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: 386 Temperature: 0.950000 Total energy: -581.976921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964841 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.127 local terms energy: -165.195659 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 1.988 (S_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: 386 Temperature: 1.000000 Total energy: -552.406739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057341 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.778 local terms energy: -150.944130 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 1.651 (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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -547.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688089 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.011 local terms energy: -161.255434 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -513.266632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.102865 (E_RNA) where: Base-Base interactions energy: -359.367 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.150 local terms energy: -155.585469 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -505.252557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.252557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.152540 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -146.568 Base-Backbone interact. energy: -1.096 local terms energy: -144.221217 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.900 (S_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: 386 Temperature: 1.200000 Total energy: -509.322455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.322455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.667167 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.927 local terms energy: -133.073583 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -32.997 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -477.255244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.318971 (E_RNA) where: Base-Base interactions energy: -332.071 where: short stacking energy: -139.085 Base-Backbone interact. energy: -0.368 local terms energy: -146.879483 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 2.064 (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: 386 Temperature: 1.300000 Total energy: -449.780332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.780332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.872870 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -138.579 Base-Backbone interact. energy: 0.122 local terms energy: -131.550829 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 1.093 (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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -446.028641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.028641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.471516 (E_RNA) where: Base-Base interactions energy: -324.485 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.579 local terms energy: -124.407965 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -576.645236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729504 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -169.746 Base-Backbone interact. energy: -1.280 local terms energy: -166.938289 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 1.084 (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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -587.464320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355943 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -176.732 Base-Backbone interact. energy: -0.022 local terms energy: -173.267715 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 2.892 (S_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: 387 Temperature: 1.000000 Total energy: -542.471838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678257 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -171.801 Base-Backbone interact. energy: -1.888 local terms energy: -149.998376 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 2.206 (S_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: 387 Temperature: 1.050000 Total energy: -540.562796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.926650 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -176.174 Base-Backbone interact. energy: -1.570 local terms energy: -155.878268 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 1.364 (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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -546.735830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429529 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.861 local terms energy: -170.407261 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -510.117421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.534859 (E_RNA) where: Base-Base interactions energy: -359.667 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.981 local terms energy: -150.887163 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 1.417 (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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -499.077657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.077657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.990427 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -139.355 Base-Backbone interact. energy: -1.313 local terms energy: -137.279273 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. 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: -470.714168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.714168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632704 (E_RNA) where: Base-Base interactions energy: -340.734 where: short stacking energy: -143.252 Base-Backbone interact. energy: 0.524 local terms energy: -132.422343 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -466.809757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.809757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.873201 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.123 local terms energy: -129.706250 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -456.290135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.290135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.340031 (E_RNA) where: Base-Base interactions energy: -330.924 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.150 local terms energy: -126.265749 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -587.645125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380063 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -184.619 Base-Backbone interact. energy: -0.525 local terms energy: -168.483224 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -564.708445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.131220 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.058 local terms energy: -159.692282 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -555.642388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551731 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.869 local terms energy: -150.682069 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -541.260704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394256 (E_RNA) where: Base-Base interactions energy: -384.578 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.146 local terms energy: -157.670859 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -514.185740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.090091 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -142.738 Base-Backbone interact. energy: -0.956 local terms energy: -147.100118 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -498.004760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.474885 (E_RNA) where: Base-Base interactions energy: -349.491 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.540 local terms energy: -149.443702 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -508.078418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.490322 (E_RNA) where: Base-Base interactions energy: -370.521 where: short stacking energy: -147.417 Base-Backbone interact. energy: 1.505 local terms energy: -140.474431 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 1.412 (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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -472.949659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.949659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.947282 (E_RNA) where: Base-Base interactions energy: -344.245 where: short stacking energy: -140.247 Base-Backbone interact. energy: 1.496 local terms energy: -133.199013 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -475.980396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.980396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403850 (E_RNA) where: Base-Base interactions energy: -340.237 where: short stacking energy: -136.681 Base-Backbone interact. energy: 0.329 local terms energy: -137.495650 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -449.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275472 (E_RNA) where: Base-Base interactions energy: -328.071 where: short stacking energy: -120.934 Base-Backbone interact. energy: -0.520 local terms energy: -122.684682 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 1.645 (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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -601.515990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868046 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -169.316 Base-Backbone interact. energy: -1.125 local terms energy: -173.061288 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -575.894993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391856 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.305 local terms energy: -163.734855 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 1.497 (S_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: 389 Temperature: 1.000000 Total energy: -543.307366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692798 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.434 local terms energy: -156.581285 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.385 (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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -547.578508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028318 (E_RNA) where: Base-Base interactions energy: -385.876 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.823 local terms energy: -162.329481 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -545.984760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913749 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.358 local terms energy: -151.313254 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -524.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173711 (E_RNA) where: Base-Base interactions energy: -379.959 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.405 local terms energy: -146.809846 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 2.479 (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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -490.989325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.989325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.831494 (E_RNA) where: Base-Base interactions energy: -343.261 where: short stacking energy: -138.319 Base-Backbone interact. energy: -1.158 local terms energy: -148.412283 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 1.842 (S_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: -481.224533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043098 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.873 local terms energy: -143.951010 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -464.311261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.311261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.804430 (E_RNA) where: Base-Base interactions energy: -310.447 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.757 local terms energy: -154.600786 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -479.524185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.852708 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -139.318 Base-Backbone interact. energy: 2.624 local terms energy: -149.933733 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -40.513 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -601.092774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421687 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -178.190 Base-Backbone interact. energy: -0.007 local terms energy: -165.315074 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -583.360541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.050426 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -164.975 Base-Backbone interact. energy: -1.867 local terms energy: -171.771445 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -41.618 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -573.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655915 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.828 local terms energy: -173.482706 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -538.980152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841665 (E_RNA) where: Base-Base interactions energy: -379.795 where: short stacking energy: -149.515 Base-Backbone interact. energy: -1.418 local terms energy: -158.628533 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -541.875026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.875026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647437 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.245 local terms energy: -154.090345 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -526.955376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.955376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190220 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.322 local terms energy: -150.913550 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -478.712679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.712679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.238849 (E_RNA) where: Base-Base interactions energy: -349.808 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.603 local terms energy: -130.828139 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.526 (S_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: 390 Temperature: 1.250000 Total energy: -478.384436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.384436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.371190 (E_RNA) where: Base-Base interactions energy: -335.717 where: short stacking energy: -142.319 Base-Backbone interact. energy: -1.965 local terms energy: -143.688971 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -444.650311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.650311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.565668 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.192 local terms energy: -127.434951 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -477.027887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.027887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711229 (E_RNA) where: Base-Base interactions energy: -339.665 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.196 local terms energy: -137.849742 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -600.850476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226360 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -183.187 Base-Backbone interact. energy: -0.860 local terms energy: -167.368484 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -580.412046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280159 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.231 local terms energy: -158.196874 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -570.339134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393815 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -180.335 Base-Backbone interact. energy: -0.121 local terms energy: -175.263704 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 1.055 (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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -527.017600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.157641 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -166.822 Base-Backbone interact. energy: -1.238 local terms energy: -153.819275 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -525.222643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.222643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.647292 (E_RNA) where: Base-Base interactions energy: -383.486 where: short stacking energy: -148.635 Base-Backbone interact. energy: -1.204 local terms energy: -142.957404 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -521.412589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.342275 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -159.624 Base-Backbone interact. energy: -3.178 local terms energy: -150.048382 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.930 (S_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: 391 Temperature: 1.200000 Total energy: -473.306726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.306726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.168565 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -146.273 Base-Backbone interact. energy: 0.388 local terms energy: -119.044849 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -478.639563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.639563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.118692 (E_RNA) where: Base-Base interactions energy: -342.927 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.270 local terms energy: -136.922131 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -446.046884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.046884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.607517 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -128.033 Base-Backbone interact. energy: 2.065 local terms energy: -127.663951 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -458.669341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858460 (E_RNA) where: Base-Base interactions energy: -332.627 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.662 local terms energy: -127.569642 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -602.330135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611611 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -181.804 Base-Backbone interact. energy: 1.476 local terms energy: -179.126488 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 1.281 (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: 392 Temperature: 0.950000 Total energy: -571.779535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431243 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.619 local terms energy: -166.783155 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. 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: -526.818202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.818202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959426 (E_RNA) where: Base-Base interactions energy: -367.344 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.528 local terms energy: -160.087463 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.141 (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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -551.159064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.447054 (E_RNA) where: Base-Base interactions energy: -385.173 where: short stacking energy: -174.153 Base-Backbone interact. energy: 0.321 local terms energy: -166.595076 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -535.780813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.780813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055637 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.592 local terms energy: -151.090377 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 1.275 (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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -512.021519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.021519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.406085 (E_RNA) where: Base-Base interactions energy: -358.256 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.060 local terms energy: -155.089998 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -491.093508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.093508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.578485 (E_RNA) where: Base-Base interactions energy: -350.658 where: short stacking energy: -148.277 Base-Backbone interact. energy: -1.627 local terms energy: -140.293143 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -474.878226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.878226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.014105 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.595 local terms energy: -138.900371 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -26.436 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -469.161621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.161621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525209 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -136.827 Base-Backbone interact. energy: -0.243 local terms energy: -133.192036 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.364 (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: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -452.748838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.748838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.309226 (E_RNA) where: Base-Base interactions energy: -323.694 where: short stacking energy: -127.181 Base-Backbone interact. energy: -0.474 local terms energy: -131.141031 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 2.560 (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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -595.818000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179805 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -170.784 Base-Backbone interact. energy: -1.043 local terms energy: -165.425595 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -571.666176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281207 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.816 local terms energy: -167.576540 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -563.450214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333098 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.445 local terms energy: -175.581622 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -525.533072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.533072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.645889 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.601 local terms energy: -164.305115 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -541.756443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.756443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.026425 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.310 local terms energy: -160.554821 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 1.270 (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: 393 Temperature: 1.150000 Total energy: -537.032725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352831 (E_RNA) where: Base-Base interactions energy: -379.022 where: short stacking energy: -156.793 Base-Backbone interact. energy: 0.066 local terms energy: -161.397650 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 3.320 (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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -493.011415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.011415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.234700 (E_RNA) where: Base-Base interactions energy: -364.550 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.728 local terms energy: -129.956866 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -470.089383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.089383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.083635 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.382 local terms energy: -134.768027 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -459.171087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.101027 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.401 local terms energy: -132.195559 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -436.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.620254 (E_RNA) where: Base-Base interactions energy: -314.812 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.125 local terms energy: -123.683416 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.397 (S_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: 394 Temperature: 0.900000 Total energy: -598.666528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741956 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -177.772 Base-Backbone interact. energy: -0.391 local terms energy: -163.740282 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -579.313380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.313380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790655 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.246 local terms energy: -156.147961 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -562.853728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915604 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -175.866 Base-Backbone interact. energy: -1.125 local terms energy: -161.579734 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -545.244924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.244924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.653218 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.317 local terms energy: -154.484755 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -536.445394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908560 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.717 local terms energy: -159.808679 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -512.043247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.677958 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -163.704 Base-Backbone interact. energy: -1.812 local terms energy: -149.928617 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -501.298939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943197 (E_RNA) where: Base-Base interactions energy: -357.320 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.066 local terms energy: -146.557361 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.753737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.395169 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.682 local terms energy: -134.538222 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -464.717275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.717275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.624032 (E_RNA) where: Base-Base interactions energy: -328.524 where: short stacking energy: -139.192 Base-Backbone interact. energy: -1.440 local terms energy: -135.660027 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -35.779 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -470.239838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.239838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540425 (E_RNA) where: Base-Base interactions energy: -330.363 where: short stacking energy: -133.859 Base-Backbone interact. energy: -0.268 local terms energy: -140.909597 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 1.301 (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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -596.992845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930908 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -177.850 Base-Backbone interact. energy: -0.056 local terms energy: -170.327225 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.950 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -566.058875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417950 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -158.696 Base-Backbone interact. energy: -2.243 local terms energy: -169.358414 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.135 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -552.963545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441503 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.809 local terms energy: -154.762186 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 2.478 (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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -548.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.506146 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -166.659 Base-Backbone interact. energy: 0.467 local terms energy: -156.246738 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -507.181093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.181093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.926545 (E_RNA) where: Base-Base interactions energy: -349.903 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.706 local terms energy: -158.317027 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 1.745 (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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -500.950931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.645079 (E_RNA) where: Base-Base interactions energy: -360.099 where: short stacking energy: -135.454 Base-Backbone interact. energy: 2.604 local terms energy: -144.150002 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -33.880 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -514.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302351 (E_RNA) where: Base-Base interactions energy: -364.009 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.494 local terms energy: -152.799394 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -504.228215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.228215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.545299 (E_RNA) where: Base-Base interactions energy: -357.986 where: short stacking energy: -139.998 Base-Backbone interact. energy: 0.490 local terms energy: -147.048774 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -37.122 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -465.703676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.703676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.689992 (E_RNA) where: Base-Base interactions energy: -321.435 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.268 local terms energy: -146.987007 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -460.404161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.404161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.500105 (E_RNA) where: Base-Base interactions energy: -327.004 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.120 local terms energy: -136.376527 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 3.096 (S_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: 396 Temperature: 0.900000 Total energy: -595.910977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.910977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562171 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.452 local terms energy: -171.731501 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -552.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257629 (E_RNA) where: Base-Base interactions energy: -376.649 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.651 local terms energy: -176.958100 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -575.314468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875432 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -171.478 Base-Backbone interact. energy: -1.873 local terms energy: -165.895155 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -45.541 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -545.261401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839760 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.124 local terms energy: -175.484040 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -509.125220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.833892 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -161.452 Base-Backbone interact. energy: 0.805 local terms energy: -165.784686 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 1.709 (S_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: 396 Temperature: 1.150000 Total energy: -499.165982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.789144 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.244 local terms energy: -140.011379 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -493.216797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.216797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.760874 (E_RNA) where: Base-Base interactions energy: -337.657 where: short stacking energy: -149.355 Base-Backbone interact. energy: -1.493 local terms energy: -156.610875 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 2.544 (S_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: 396 Temperature: 1.250000 Total energy: -461.673886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.673886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.817222 (E_RNA) where: Base-Base interactions energy: -340.292 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.411 local terms energy: -121.115103 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -30.468 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -478.822624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.822624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769926 (E_RNA) where: Base-Base interactions energy: -336.346 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.732 local terms energy: -143.691448 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.947 (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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -481.300870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.300870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.438777 (E_RNA) where: Base-Base interactions energy: -347.026 where: short stacking energy: -134.931 Base-Backbone interact. energy: -0.537 local terms energy: -134.876148 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -603.926996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444341 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -179.335 Base-Backbone interact. energy: -1.531 local terms energy: -173.528056 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -564.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788986 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.064 local terms energy: -178.731353 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -557.014518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760239 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.642 local terms energy: -163.835663 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -561.649047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734198 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.539 local terms energy: -164.700382 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -504.484804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.484804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.985990 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.679 local terms energy: -136.701867 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -523.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168639 (E_RNA) where: Base-Base interactions energy: -373.148 where: short stacking energy: -159.990 Base-Backbone interact. energy: 0.998 local terms energy: -153.018215 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -473.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.173994 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -125.207 Base-Backbone interact. energy: -1.834 local terms energy: -145.784393 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -30.477 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: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -495.998140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.998140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627434 (E_RNA) where: Base-Base interactions energy: -349.682 where: short stacking energy: -149.839 Base-Backbone interact. energy: 0.444 local terms energy: -149.388598 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -464.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257546 (E_RNA) where: Base-Base interactions energy: -319.416 where: short stacking energy: -135.527 Base-Backbone interact. energy: 0.891 local terms energy: -148.732151 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -442.487440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.487440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594638 (E_RNA) where: Base-Base interactions energy: -315.368 where: short stacking energy: -120.887 Base-Backbone interact. energy: 0.174 local terms energy: -129.401180 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 2.107 (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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.277720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.277720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.376814 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -187.808 Base-Backbone interact. energy: -0.321 local terms energy: -167.768538 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 1.099 (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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -584.538458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469458 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -176.045 Base-Backbone interact. energy: -2.167 local terms energy: -173.131852 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -575.102943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513965 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -178.349 Base-Backbone interact. energy: -1.080 local terms energy: -169.946103 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -565.068137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.068137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981762 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.747 local terms energy: -163.935952 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -525.771140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431903 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -158.208 Base-Backbone interact. energy: 0.675 local terms energy: -162.989658 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -499.043642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401024 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -159.600 Base-Backbone interact. energy: -2.049 local terms energy: -135.863750 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -496.105217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.105217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236467 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.899 local terms energy: -140.770256 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -467.800607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.930011 (E_RNA) where: Base-Base interactions energy: -342.447 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.534 local terms energy: -129.948168 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 5.129 (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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -466.759073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.759073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581708 (E_RNA) where: Base-Base interactions energy: -337.953 where: short stacking energy: -141.538 Base-Backbone interact. energy: -1.740 local terms energy: -128.889063 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 1.823 (S_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: 398 Temperature: 1.350000 Total energy: -445.543432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.600474 (E_RNA) where: Base-Base interactions energy: -328.171 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.648 local terms energy: -121.781252 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 5.057 (S_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: 399 Temperature: 0.900000 Total energy: -603.295984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.295984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495490 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -181.980 Base-Backbone interact. energy: -0.016 local terms energy: -183.188330 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 1.200 (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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -588.295804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398978 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -181.153 Base-Backbone interact. energy: -0.080 local terms energy: -181.244498 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -565.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506288 (E_RNA) where: Base-Base interactions energy: -406.260 where: short stacking energy: -179.571 Base-Backbone interact. energy: -0.100 local terms energy: -162.146495 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -548.090737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.549382 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.240 local terms energy: -164.064412 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -508.004961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.780207 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -154.080 Base-Backbone interact. energy: -3.058 local terms energy: -138.800894 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -536.733843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028430 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.630 local terms energy: -160.009116 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -479.703774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.337950 (E_RNA) where: Base-Base interactions energy: -344.898 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.243 local terms energy: -136.196345 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.634 (S_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: 399 Temperature: 1.250000 Total energy: -491.893697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.387999 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.166 local terms energy: -137.453165 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -443.839252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.839252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.755507 (E_RNA) where: Base-Base interactions energy: -336.897 where: short stacking energy: -130.721 Base-Backbone interact. energy: 0.658 local terms energy: -109.515622 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -451.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438726 (E_RNA) where: Base-Base interactions energy: -317.449 where: short stacking energy: -136.737 Base-Backbone interact. energy: -0.602 local terms energy: -137.388287 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 4.371 (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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -596.401355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.401355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147822 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.051 local terms energy: -171.243693 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.698 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -583.168333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115345 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -183.656 Base-Backbone interact. energy: -0.305 local terms energy: -172.086954 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -552.298346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.900591 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.893 local terms energy: -166.317575 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -528.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013127 (E_RNA) where: Base-Base interactions energy: -384.041 where: short stacking energy: -151.710 Base-Backbone interact. energy: 0.126 local terms energy: -146.098378 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -523.457404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414144 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -152.452 Base-Backbone interact. energy: -1.049 local terms energy: -161.546291 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -501.914154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.914154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.286482 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -148.221 Base-Backbone interact. energy: -1.119 local terms energy: -145.515662 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.044 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -489.104968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.104968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008161 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.766 local terms energy: -149.979681 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -480.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837583 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.395 local terms energy: -127.492591 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -25.707 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -486.523999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.523999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783429 (E_RNA) where: Base-Base interactions energy: -343.614 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.850 local terms energy: -143.319421 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 1.259 (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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -454.850864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.498119 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.970 local terms energy: -120.657814 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 2.647 (S_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: 401 Temperature: 0.900000 Total energy: -595.839522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.848301 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.664 local terms energy: -170.203145 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 2.009 (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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -574.395814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.400065 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.850 local terms energy: -170.665613 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -560.137028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.137028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.476637 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -175.300 Base-Backbone interact. energy: -0.467 local terms energy: -164.506074 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 1.340 (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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -568.056361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964120 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.487 local terms energy: -166.247030 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -512.595784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107610 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -148.417 Base-Backbone interact. energy: -1.370 local terms energy: -146.459602 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 3.512 (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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -517.218365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.218365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.812104 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.120 local terms energy: -160.483154 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -46.308 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -495.835535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.433524 (E_RNA) where: Base-Base interactions energy: -341.973 where: short stacking energy: -144.681 Base-Backbone interact. energy: 2.824 local terms energy: -158.284332 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -484.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.713575 (E_RNA) where: Base-Base interactions energy: -351.544 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.617 local terms energy: -133.552203 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -449.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.082839 (E_RNA) where: Base-Base interactions energy: -321.769 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.559 local terms energy: -128.754818 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 1.558 (S_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: -435.097961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.097961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.018147 (E_RNA) where: Base-Base interactions energy: -313.242 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.117 local terms energy: -124.659033 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 2.920 (S_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: 402 Temperature: 0.900000 Total energy: -588.350462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777436 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.723 local terms energy: -170.777167 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -560.797713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224944 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -165.097 Base-Backbone interact. energy: -2.059 local terms energy: -170.278679 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.393 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -572.397396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930158 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.954 local terms energy: -160.587409 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. 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: -555.020330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.020330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678570 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.481 local terms energy: -159.973254 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -497.688019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.688019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026738 (E_RNA) where: Base-Base interactions energy: -357.653 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.640 local terms energy: -139.733683 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -42.636 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -484.253684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.253684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.645968 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.135 local terms energy: -126.387496 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -510.018210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.018210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259365 (E_RNA) where: Base-Base interactions energy: -360.620 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.240 local terms energy: -150.399342 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 1.241 (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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -473.601715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.601715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.318907 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -140.774 Base-Backbone interact. energy: 0.001 local terms energy: -126.578716 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 2.717 (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: 402 Temperature: 1.300000 Total energy: -462.040714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.040714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149360 (E_RNA) where: Base-Base interactions energy: -327.050 where: short stacking energy: -138.759 Base-Backbone interact. energy: -1.061 local terms energy: -136.038553 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -450.942580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.942580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.241916 (E_RNA) where: Base-Base interactions energy: -313.235 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.095 local terms energy: -140.911599 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 3.299 (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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.503932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761250 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -176.620 Base-Backbone interact. energy: 0.246 local terms energy: -169.145517 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -567.033824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057599 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.129 local terms energy: -164.028285 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 2.024 (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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -573.016926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.016926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297346 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -178.141 Base-Backbone interact. energy: -0.070 local terms energy: -175.953373 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -546.135204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.135204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790567 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.021 local terms energy: -160.373003 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -544.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051450 (E_RNA) where: Base-Base interactions energy: -390.789 where: short stacking energy: -164.053 Base-Backbone interact. energy: 5.670 local terms energy: -161.933154 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 2.245 (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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -490.165775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900211 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.611 local terms energy: -136.419850 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -499.411249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550461 (E_RNA) where: Base-Base interactions energy: -357.782 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.717 local terms energy: -144.051348 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 3.139 (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: 403 Temperature: 1.250000 Total energy: -488.828259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.828259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439813 (E_RNA) where: Base-Base interactions energy: -342.382 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.834 local terms energy: -147.224134 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 1.612 (S_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: 403 Temperature: 1.300000 Total energy: -475.928262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.928262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.195837 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -130.483 Base-Backbone interact. energy: 1.141 local terms energy: -133.713454 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -451.784200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.784200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.441536 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.394 local terms energy: -140.109773 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 6.657 (S_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: 404 Temperature: 0.900000 Total energy: -588.609919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164609 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.514 local terms energy: -172.424563 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 2.555 (S_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: -592.007752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797323 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -176.811 Base-Backbone interact. energy: -0.289 local terms energy: -168.628871 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -577.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.815714 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -183.199 Base-Backbone interact. energy: 0.774 local terms energy: -164.974739 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -562.157356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.498913 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -157.488 Base-Backbone interact. energy: -2.003 local terms energy: -177.002148 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -47.522 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: 404 Temperature: 1.100000 Total energy: -525.139149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.139149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509026 (E_RNA) where: Base-Base interactions energy: -362.445 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.692 local terms energy: -165.372047 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -511.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.918301 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.939 local terms energy: -140.286395 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -515.193511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.624222 (E_RNA) where: Base-Base interactions energy: -379.016 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.487 local terms energy: -140.120651 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 4.431 (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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -481.686864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.686864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575140 (E_RNA) where: Base-Base interactions energy: -333.628 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.457 local terms energy: -150.490782 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -506.915552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596493 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.452 local terms energy: -146.276179 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -466.222525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.222525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.851799 (E_RNA) where: Base-Base interactions energy: -329.311 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.350 local terms energy: -137.190575 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -593.207458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.352577 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -168.756 Base-Backbone interact. energy: -1.769 local terms energy: -177.736220 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 1.145 (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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -580.013115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.687509 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.994 local terms energy: -162.815828 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.005 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -567.701214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204738 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.958 local terms energy: -170.957904 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -542.182036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316535 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.445 local terms energy: -170.448459 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 2.134 (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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -523.441301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744616 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.301 local terms energy: -148.764983 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -524.892233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.892233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.729979 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.454 local terms energy: -133.947368 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 3.838 (S_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: 405 Temperature: 1.200000 Total energy: -495.797317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537966 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.144 local terms energy: -144.890953 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. 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: -507.616242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.616242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.326239 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.446 local terms energy: -146.830849 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 2.710 (S_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: 405 Temperature: 1.300000 Total energy: -477.647302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.307122 (E_RNA) where: Base-Base interactions energy: -350.605 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.296 local terms energy: -129.406495 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 2.660 (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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -449.180249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.180249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.190634 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -133.245 Base-Backbone interact. energy: 0.818 local terms energy: -129.984278 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 3.010 (S_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: 406 Temperature: 0.900000 Total energy: -603.069038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026360 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -177.133 Base-Backbone interact. energy: -0.847 local terms energy: -175.386814 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -592.520303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497916 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.415 local terms energy: -171.321023 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -566.369180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761200 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.487 local terms energy: -170.141847 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -525.474885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528721 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -154.681 Base-Backbone interact. energy: -1.099 local terms energy: -157.905449 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 1.054 (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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -529.955954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056510 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.592 local terms energy: -158.846124 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -498.899962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303678 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -149.289 Base-Backbone interact. energy: 0.231 local terms energy: -126.547092 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 2.404 (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: 406 Temperature: 1.200000 Total energy: -497.200235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.200235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.047727 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.456 local terms energy: -152.013154 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. 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: -479.014925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.014925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.781163 (E_RNA) where: Base-Base interactions energy: -342.537 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.340 local terms energy: -136.904724 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -455.037732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.037732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.187670 (E_RNA) where: Base-Base interactions energy: -328.021 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.141 local terms energy: -128.025376 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 1.150 (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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -465.930656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.236905 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.712 local terms energy: -130.926988 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.306 (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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -588.871942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333858 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.913 local terms energy: -183.612290 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -587.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833472 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -166.915 Base-Backbone interact. energy: -1.255 local terms energy: -164.824025 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -560.255018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.255018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378926 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -177.154 Base-Backbone interact. energy: -0.960 local terms energy: -162.035811 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 2.124 (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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -526.843598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.843598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.870404 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.950 local terms energy: -146.672020 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -514.385582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119660 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.918 local terms energy: -146.491865 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -42.325 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -508.253682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.253682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.343734 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -142.773 Base-Backbone interact. energy: 0.858 local terms energy: -157.211912 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 2.090 (S_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: 407 Temperature: 1.200000 Total energy: -485.846224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.246701 (E_RNA) where: Base-Base interactions energy: -332.610 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.537 local terms energy: -153.099848 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -34.402 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: 407 Temperature: 1.250000 Total energy: -475.003309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.003309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.796443 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -135.515 Base-Backbone interact. energy: -0.177 local terms energy: -138.206737 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -465.015927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183251 (E_RNA) where: Base-Base interactions energy: -332.701 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.548 local terms energy: -131.934649 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -32.087 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -454.997003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.285284 (E_RNA) where: Base-Base interactions energy: -333.352 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.674 local terms energy: -125.259368 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -594.802141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.802141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588780 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.854 local terms energy: -169.509632 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -42.247 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -585.314971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544070 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.228 local terms energy: -166.112168 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -43.992 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -543.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564557 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.378 local terms energy: -165.683886 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -558.491012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.491012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.883593 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -162.310 Base-Backbone interact. energy: -1.432 local terms energy: -170.131870 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -506.665879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.724229 (E_RNA) where: Base-Base interactions energy: -360.587 where: short stacking energy: -148.822 Base-Backbone interact. energy: 0.327 local terms energy: -148.464313 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -508.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.717529 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -143.060 Base-Backbone interact. energy: -1.172 local terms energy: -137.252590 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.388 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -499.918429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.918429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327404 (E_RNA) where: Base-Base interactions energy: -366.269 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.356 local terms energy: -134.702441 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 1.409 (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: 408 Temperature: 1.250000 Total energy: -473.481832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310815 (E_RNA) where: Base-Base interactions energy: -334.202 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.046 local terms energy: -141.062755 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.829 (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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -482.491302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.491302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209596 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -145.031 Base-Backbone interact. energy: -2.544 local terms energy: -139.662873 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -446.137891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.584627 (E_RNA) where: Base-Base interactions energy: -327.012 where: short stacking energy: -130.777 Base-Backbone interact. energy: 0.223 local terms energy: -120.795280 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 1.447 (S_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: 409 Temperature: 0.900000 Total energy: -594.336616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540083 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.565 local terms energy: -179.722404 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 1.203 (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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -576.729893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701818 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.704 local terms energy: -174.082188 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -551.862906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.887969 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.133 local terms energy: -163.552012 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -565.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290564 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.437 local terms energy: -154.163438 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.827 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -502.244333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.244333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.802451 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.995 local terms energy: -141.118178 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -503.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485925 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -153.679 Base-Backbone interact. energy: -1.492 local terms energy: -142.701451 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -484.939009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.939009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198632 (E_RNA) where: Base-Base interactions energy: -342.966 where: short stacking energy: -142.482 Base-Backbone interact. energy: -1.455 local terms energy: -140.778555 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -31.920 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: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -473.670917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216554 (E_RNA) where: Base-Base interactions energy: -323.071 where: short stacking energy: -142.033 Base-Backbone interact. energy: -1.001 local terms energy: -151.144428 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -475.046711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.046711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.640368 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.241 local terms energy: -131.601785 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 1.594 (S_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: 409 Temperature: 1.350000 Total energy: -455.791747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.706704 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.774 local terms energy: -143.234386 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -595.446058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908886 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.135 local terms energy: -176.918341 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 1.463 (S_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: -592.317572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.821705 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -176.009 Base-Backbone interact. energy: -0.342 local terms energy: -174.928737 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.583202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758760 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.255 local terms energy: -169.625738 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.504 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -539.292185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.292185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447806 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.696 local terms energy: -155.416628 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -511.342805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.342805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801700 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.537 local terms energy: -142.273309 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.668 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -485.899748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.346745 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -142.321 Base-Backbone interact. energy: -0.363 local terms energy: -136.931101 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 2.447 (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: 410 Temperature: 1.200000 Total energy: -485.938168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.938168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.763223 (E_RNA) where: Base-Base interactions energy: -343.528 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.956 local terms energy: -142.278868 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -481.612895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096664 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.166 local terms energy: -135.014411 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -30.542 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: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -480.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716570 (E_RNA) where: Base-Base interactions energy: -350.911 where: short stacking energy: -139.620 Base-Backbone interact. energy: 2.171 local terms energy: -135.976206 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -461.440292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.440292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.349447 (E_RNA) where: Base-Base interactions energy: -321.005 where: short stacking energy: -132.226 Base-Backbone interact. energy: -1.180 local terms energy: -140.164169 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -599.402099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550008 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -181.380 Base-Backbone interact. energy: -1.014 local terms energy: -165.129000 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -582.430740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961283 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.086 local terms energy: -168.745599 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -46.297 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -596.377430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007368 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.632 local terms energy: -170.345928 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -541.752518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.752518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.218223 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.806 local terms energy: -145.434473 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -525.187330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.187330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938290 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.108 local terms energy: -156.127219 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.751 (S_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: -500.245973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.245973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054505 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.381 local terms energy: -149.745608 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -36.316 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: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -495.137459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.137459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.294181 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -135.909 Base-Backbone interact. energy: -1.100 local terms energy: -139.247667 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 1.157 (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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -499.724547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.724547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.253119 (E_RNA) where: Base-Base interactions energy: -341.914 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.203 local terms energy: -160.135958 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -464.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.118279 (E_RNA) where: Base-Base interactions energy: -346.608 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.322 local terms energy: -118.189062 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -475.924289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.924289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149806 (E_RNA) where: Base-Base interactions energy: -337.483 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.339 local terms energy: -140.328243 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 2.226 (S_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: 412 Temperature: 0.900000 Total energy: -587.203529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.203529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557482 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.703 local terms energy: -170.210893 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -588.118001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369867 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.148 local terms energy: -163.089150 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 1.252 (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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -552.159166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075935 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -164.186 Base-Backbone interact. energy: -1.867 local terms energy: -155.297699 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -552.978307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273385 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -160.010 Base-Backbone interact. energy: -1.026 local terms energy: -143.579154 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -506.989580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.989580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495209 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.539 local terms energy: -139.944569 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -503.272784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.272784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921090 (E_RNA) where: Base-Base interactions energy: -354.361 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.990 local terms energy: -150.570335 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -489.049820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.049820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.439631 (E_RNA) where: Base-Base interactions energy: -342.302 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.250 local terms energy: -149.888512 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 3.390 (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: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -475.976391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.976391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.592575 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.096 local terms energy: -153.433625 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -461.596555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.596555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817666 (E_RNA) where: Base-Base interactions energy: -328.471 where: short stacking energy: -134.047 Base-Backbone interact. energy: 2.200 local terms energy: -137.546488 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 2.221 (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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -454.274250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.274250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.613779 (E_RNA) where: Base-Base interactions energy: -328.074 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.427 local terms energy: -127.111952 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 1.340 (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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -597.751569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628187 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.072 local terms energy: -176.044617 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. 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: -592.195148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032033 (E_RNA) where: Base-Base interactions energy: -430.678 where: short stacking energy: -181.560 Base-Backbone interact. energy: -1.095 local terms energy: -161.259043 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -556.040045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827702 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.195 local terms energy: -152.781507 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -533.922146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327393 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.516 local terms energy: -152.112894 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -40.495 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -540.579077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618325 (E_RNA) where: Base-Base interactions energy: -395.850 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.353 local terms energy: -145.414582 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -505.834469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.834469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693153 (E_RNA) where: Base-Base interactions energy: -354.063 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.534 local terms energy: -153.095683 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -510.864580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.864580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.445488 (E_RNA) where: Base-Base interactions energy: -373.177 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.105 local terms energy: -141.163822 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -483.916646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.346045 (E_RNA) where: Base-Base interactions energy: -338.436 where: short stacking energy: -150.588 Base-Backbone interact. energy: -1.143 local terms energy: -144.766648 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -437.114746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.114746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362295 (E_RNA) where: Base-Base interactions energy: -318.496 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.636 local terms energy: -119.230698 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -444.354462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.354462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.154458 (E_RNA) where: Base-Base interactions energy: -330.836 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.270 local terms energy: -116.048400 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -587.062519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220592 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -168.114 Base-Backbone interact. energy: -1.465 local terms energy: -170.920951 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 1.158 (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: 414 Temperature: 0.950000 Total energy: -579.783289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.783289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813385 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -183.470 Base-Backbone interact. energy: -0.163 local terms energy: -158.594410 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -551.679668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307344 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.593 local terms energy: -163.911412 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -521.111377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.111377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.917392 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.058 local terms energy: -148.065151 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 1.806 (S_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: 414 Temperature: 1.100000 Total energy: -533.365423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.365423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424750 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -155.761 Base-Backbone interact. energy: -1.034 local terms energy: -152.989830 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -39.535 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: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -489.790612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.790612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.249880 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -141.487 Base-Backbone interact. energy: -0.473 local terms energy: -141.961663 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -507.483172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.483172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799788 (E_RNA) where: Base-Base interactions energy: -361.441 where: short stacking energy: -145.089 Base-Backbone interact. energy: -1.174 local terms energy: -145.184344 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -486.036037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377962 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -130.880 Base-Backbone interact. energy: -1.058 local terms energy: -150.998697 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -36.483 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -466.545963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.545963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603716 (E_RNA) where: Base-Base interactions energy: -322.648 where: short stacking energy: -135.931 Base-Backbone interact. energy: 4.190 local terms energy: -149.146550 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -452.097914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.097914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.856367 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.827 local terms energy: -129.870556 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 1.758 (S_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: 415 Temperature: 0.900000 Total energy: -586.377120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708196 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.326 local terms energy: -169.088322 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.017065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862675 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -180.412 Base-Backbone interact. energy: -1.708 local terms energy: -172.861236 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -542.854721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244024 (E_RNA) where: Base-Base interactions energy: -385.383 where: short stacking energy: -159.839 Base-Backbone interact. energy: -1.474 local terms energy: -158.386849 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -546.953993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693228 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.575 local terms energy: -166.782921 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -528.234937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.234937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818879 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.759 local terms energy: -134.444390 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -486.603981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.603981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757550 (E_RNA) where: Base-Base interactions energy: -345.951 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.527 local terms energy: -140.279378 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -31.612 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -500.213008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.301201 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.495 local terms energy: -162.246713 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -467.615060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.615060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.805213 (E_RNA) where: Base-Base interactions energy: -332.467 where: short stacking energy: -146.433 Base-Backbone interact. energy: 1.195 local terms energy: -138.533342 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -462.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.998060 (E_RNA) where: Base-Base interactions energy: -311.221 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.744 local terms energy: -155.032944 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 4.315 (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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -456.104257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.104257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065156 (E_RNA) where: Base-Base interactions energy: -337.728 where: short stacking energy: -132.981 Base-Backbone interact. energy: -1.101 local terms energy: -120.236401 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -573.501034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705646 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.806 local terms energy: -167.072220 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -590.444272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590230 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.222 local terms energy: -161.098816 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -558.643606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114995 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -171.333 Base-Backbone interact. energy: -1.076 local terms energy: -160.439409 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.640 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -546.647405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.647405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438120 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.660 local terms energy: -163.637143 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -510.329347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.329347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.047374 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.861 local terms energy: -157.291905 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -526.108750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.212692 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.869 local terms energy: -140.381680 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 1.104 (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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -491.424041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.424041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.863322 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.173 local terms energy: -136.421822 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -493.982068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.982068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997359 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.221 local terms energy: -137.128397 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -487.259171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.259171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.812945 (E_RNA) where: Base-Base interactions energy: -347.156 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.292 local terms energy: -143.365579 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -461.108140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.108140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.341743 (E_RNA) where: Base-Base interactions energy: -330.676 where: short stacking energy: -139.233 Base-Backbone interact. energy: 0.441 local terms energy: -131.106730 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -32.469 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: 417 Temperature: 0.900000 Total energy: -576.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158693 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.499 local terms energy: -162.534715 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -581.015626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013263 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.922 local terms energy: -164.007271 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -554.072041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913817 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -168.272 Base-Backbone interact. energy: -1.221 local terms energy: -164.141489 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -557.683986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557914 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.672 local terms energy: -161.844218 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -514.889232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.889232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.566076 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.780 local terms energy: -157.083277 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -510.185947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.809704 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -142.398 Base-Backbone interact. energy: -1.206 local terms energy: -155.224259 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 2.624 (S_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: 417 Temperature: 1.200000 Total energy: -491.573696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.573696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.405117 (E_RNA) where: Base-Base interactions energy: -363.137 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.764 local terms energy: -129.503677 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -480.877544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.877544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739094 (E_RNA) where: Base-Base interactions energy: -330.994 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.123 local terms energy: -151.622217 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -449.047103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.047103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.170008 (E_RNA) where: Base-Base interactions energy: -322.823 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.528 local terms energy: -125.819150 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -28.217 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: 417 Temperature: 1.350000 Total energy: -441.075811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.075811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.756350 (E_RNA) where: Base-Base interactions energy: -304.624 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.377 local terms energy: -137.755820 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -592.025785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722135 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -181.410 Base-Backbone interact. energy: -0.120 local terms energy: -166.652546 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.304 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: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -577.318281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.873926 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.480 local terms energy: -169.039202 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -574.089599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045400 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.243 local terms energy: -171.358503 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 1.956 (S_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: 418 Temperature: 1.050000 Total energy: -563.576898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472044 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.017 local terms energy: -157.765180 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -46.943 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: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -512.308992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.308992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412570 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.619 local terms energy: -151.061729 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 1.104 (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: 418 Temperature: 1.150000 Total energy: -497.450813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.450813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.074322 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -153.712 Base-Backbone interact. energy: 2.367 local terms energy: -126.590485 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 1.624 (S_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: 418 Temperature: 1.200000 Total energy: -473.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.503029 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -134.051 Base-Backbone interact. energy: -1.261 local terms energy: -136.205683 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -484.528750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.528750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.691206 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.336 local terms energy: -146.875968 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -463.124410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.124410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087256 (E_RNA) where: Base-Base interactions energy: -323.946 where: short stacking energy: -130.065 Base-Backbone interact. energy: -1.093 local terms energy: -139.047406 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.963 (S_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: 418 Temperature: 1.350000 Total energy: -412.873265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.873265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043326 (E_RNA) where: Base-Base interactions energy: -293.754 where: short stacking energy: -119.192 Base-Backbone interact. energy: 0.121 local terms energy: -122.410770 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 3.170 (S_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: 419 Temperature: 0.900000 Total energy: -599.667619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035149 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.572 local terms energy: -165.024864 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -44.841 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -569.176969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139013 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.764 local terms energy: -167.735086 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -558.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.436064 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.716 local terms energy: -167.908254 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 6.535 (S_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: 419 Temperature: 1.050000 Total energy: -547.668765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.668765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129398 (E_RNA) where: Base-Base interactions energy: -380.762 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.534 local terms energy: -168.833798 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -527.096077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276369 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.041 local terms energy: -149.788365 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 2.180 (S_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: 419 Temperature: 1.150000 Total energy: -521.566233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.653087 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.609 local terms energy: -139.723382 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -509.710345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895775 (E_RNA) where: Base-Base interactions energy: -352.990 where: short stacking energy: -152.403 Base-Backbone interact. energy: -1.034 local terms energy: -156.872143 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -475.472265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.472265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402934 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.879 local terms energy: -140.293119 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. 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: -464.772105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.772105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.297937 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -131.530 Base-Backbone interact. energy: -1.653 local terms energy: -135.993785 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 2.526 (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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -423.391120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.391120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105030 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.645 local terms energy: -116.894673 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 1.714 (S_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: 420 Temperature: 0.900000 Total energy: -581.491658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633018 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -180.064 Base-Backbone interact. energy: -0.376 local terms energy: -163.629834 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 2.141 (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: 420 Temperature: 0.950000 Total energy: -564.459149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309319 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -179.021 Base-Backbone interact. energy: 0.170 local terms energy: -150.543732 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -553.343752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.932073 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.430 local terms energy: -172.844696 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -560.854821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.854821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486757 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.309 local terms energy: -157.355723 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -519.288976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978824 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -158.675 Base-Backbone interact. energy: -1.221 local terms energy: -152.471806 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -41.848 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: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -511.599885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.599885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.675021 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.705 local terms energy: -146.601170 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -500.051248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.051248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.521763 (E_RNA) where: Base-Base interactions energy: -347.154 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.088 local terms energy: -154.280020 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 1.471 (S_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: 420 Temperature: 1.250000 Total energy: -464.255368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.172313 (E_RNA) where: Base-Base interactions energy: -345.547 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.061 local terms energy: -121.564624 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -477.721985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.721985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873905 (E_RNA) where: Base-Base interactions energy: -353.738 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.514 local terms energy: -125.621513 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -458.868288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.868288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.174254 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.565 local terms energy: -136.006333 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 2.306 (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: 421 Temperature: 0.900000 Total energy: -596.625007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986901 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.665 local terms energy: -166.298247 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -576.529369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667508 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.597 local terms energy: -159.413269 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -42.541 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -551.319865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.319865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396252 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -160.371 Base-Backbone interact. energy: -1.664 local terms energy: -183.251063 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 4.076 (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: 421 Temperature: 1.050000 Total energy: -546.842501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.842501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271019 (E_RNA) where: Base-Base interactions energy: -385.696 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.617 local terms energy: -162.958805 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -539.555853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272231 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.873 local terms energy: -157.356221 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 1.716 (S_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: 421 Temperature: 1.150000 Total energy: -500.120078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.120078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366953 (E_RNA) where: Base-Base interactions energy: -350.468 where: short stacking energy: -137.933 Base-Backbone interact. energy: -1.336 local terms energy: -148.563227 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -36.128 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: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -503.773575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.773575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.376755 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -147.621 Base-Backbone interact. energy: -1.085 local terms energy: -145.503404 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -36.581 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -478.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804891 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.668 local terms energy: -124.306643 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -462.591591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.591591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.436581 (E_RNA) where: Base-Base interactions energy: -324.866 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.481 local terms energy: -139.051593 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -451.248886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.248886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.953442 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.850 local terms energy: -127.131564 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -588.118549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312362 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -174.818 Base-Backbone interact. energy: -1.314 local terms energy: -165.065291 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -43.259 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -576.374848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646236 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.180 local terms energy: -177.098754 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 2.271 (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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -565.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180531 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -182.585 Base-Backbone interact. energy: -0.662 local terms energy: -175.135271 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -519.690127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.690127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467809 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.584 local terms energy: -148.377813 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -536.839224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431868 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.549 local terms energy: -152.932274 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 1.593 (S_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: 422 Temperature: 1.150000 Total energy: -492.539406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.539406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212532 (E_RNA) where: Base-Base interactions energy: -355.584 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.248 local terms energy: -138.380712 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -496.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032067 (E_RNA) where: Base-Base interactions energy: -339.701 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.529 local terms energy: -158.802652 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -489.294802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.294802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.807833 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.795 local terms energy: -148.151778 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -479.437687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.437687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.817898 (E_RNA) where: Base-Base interactions energy: -324.229 where: short stacking energy: -147.244 Base-Backbone interact. energy: 0.245 local terms energy: -155.834760 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -38.107 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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -482.907854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.907854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.564743 (E_RNA) where: Base-Base interactions energy: -341.101 where: short stacking energy: -137.953 Base-Backbone interact. energy: -1.646 local terms energy: -140.818272 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -587.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184435 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.151 local terms energy: -168.304039 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -43.246 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -576.691610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917171 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -176.114 Base-Backbone interact. energy: -1.579 local terms energy: -169.412406 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -47.335 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -561.707778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718316 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -173.498 Base-Backbone interact. energy: -2.025 local terms energy: -163.055134 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -540.304266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.886887 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -163.993 Base-Backbone interact. energy: -1.171 local terms energy: -148.675781 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -41.464 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -548.009638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.185184 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -167.689 Base-Backbone interact. energy: 0.822 local terms energy: -164.332425 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 2.176 (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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -511.608437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.608437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.381593 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.317 local terms energy: -144.030765 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -512.271613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.271613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618439 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.623 local terms energy: -148.276423 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 1.347 (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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -501.093283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.192679 (E_RNA) where: Base-Base interactions energy: -351.069 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.733 local terms energy: -151.390705 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -457.860727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.860727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.478010 (E_RNA) where: Base-Base interactions energy: -327.849 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.412 local terms energy: -131.217299 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 1.617 (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: 423 Temperature: 1.350000 Total energy: -453.900867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.900867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.268974 (E_RNA) where: Base-Base interactions energy: -321.230 where: short stacking energy: -129.383 Base-Backbone interact. energy: 1.552 local terms energy: -136.590782 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 2.368 (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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -596.239063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.373060 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -168.860 Base-Backbone interact. energy: -1.504 local terms energy: -182.542787 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.113 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: 424 Temperature: 0.950000 Total energy: -569.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882091 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -169.094 Base-Backbone interact. energy: 0.743 local terms energy: -161.485306 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 1.192 (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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -544.824741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.824741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.094246 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.435 local terms energy: -163.411864 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 1.270 (S_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: 424 Temperature: 1.050000 Total energy: -577.108384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.481622 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.022 local terms energy: -159.597156 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -46.604 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: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -568.351030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.378097 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -183.045 Base-Backbone interact. energy: -0.307 local terms energy: -155.258315 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -517.102505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.102505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.578971 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -149.957 Base-Backbone interact. energy: -1.899 local terms energy: -137.555178 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -509.530063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.530063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.726308 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -139.188 Base-Backbone interact. energy: 0.941 local terms energy: -155.419197 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 3.196 (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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -486.255006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047177 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.457 local terms energy: -141.316884 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -466.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.719496 (E_RNA) where: Base-Base interactions energy: -339.910 where: short stacking energy: -139.276 Base-Backbone interact. energy: -1.152 local terms energy: -127.657280 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 2.713 (S_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: -454.404308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.308112 (E_RNA) where: Base-Base interactions energy: -330.070 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.055 local terms energy: -127.183588 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 2.904 (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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -594.116667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367295 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -183.069 Base-Backbone interact. energy: -1.056 local terms energy: -175.014445 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -47.507 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -564.504174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817890 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -167.888 Base-Backbone interact. energy: -1.472 local terms energy: -171.802804 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -565.979819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411533 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.992 local terms energy: -160.937247 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -40.743 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: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -534.633357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499988 (E_RNA) where: Base-Base interactions energy: -391.078 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.292 local terms energy: -146.130051 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 2.867 (S_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: 425 Temperature: 1.100000 Total energy: -571.540404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886422 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -165.215 Base-Backbone interact. energy: -1.728 local terms energy: -150.587509 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -510.721442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.721442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891490 (E_RNA) where: Base-Base interactions energy: -373.340 where: short stacking energy: -146.662 Base-Backbone interact. energy: -1.547 local terms energy: -138.004261 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -502.242206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.242206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596619 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -155.856 Base-Backbone interact. energy: 1.863 local terms energy: -144.525680 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -484.836798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.895009 (E_RNA) where: Base-Base interactions energy: -345.218 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.630 local terms energy: -139.046514 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.244 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: 425 Temperature: 1.300000 Total energy: -459.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.512948 (E_RNA) where: Base-Base interactions energy: -307.566 where: short stacking energy: -116.052 Base-Backbone interact. energy: -2.289 local terms energy: -151.657784 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 2.104 (S_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: -462.199413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.345477 (E_RNA) where: Base-Base interactions energy: -341.528 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.251 local terms energy: -120.566362 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -30.258 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: 426 Temperature: 0.900000 Total energy: -602.364166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589334 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -179.991 Base-Backbone interact. energy: -0.735 local terms energy: -177.750508 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.144 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -576.828372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484180 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.349 local terms energy: -178.252184 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -560.948243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.948243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661674 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.947 local terms energy: -155.772640 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 1.713 (S_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: 426 Temperature: 1.050000 Total energy: -541.944187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.118637 (E_RNA) where: Base-Base interactions energy: -370.153 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.556 local terms energy: -172.409822 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 1.174 (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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -556.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036266 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.503 local terms energy: -146.646750 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 3.369 (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: 426 Temperature: 1.150000 Total energy: -513.216566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.216566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408465 (E_RNA) where: Base-Base interactions energy: -361.041 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.516 local terms energy: -152.851448 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 1.192 (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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -509.208019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.208019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902813 (E_RNA) where: Base-Base interactions energy: -357.675 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.133 local terms energy: -154.095673 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -477.943688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.943688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.245786 (E_RNA) where: Base-Base interactions energy: -348.684 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.404 local terms energy: -129.158533 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -34.154 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -496.945971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017825 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.264 local terms energy: -143.216795 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -463.866349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.945618 (E_RNA) where: Base-Base interactions energy: -340.495 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.191 local terms energy: -124.259243 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -593.983486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109327 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -179.719 Base-Backbone interact. energy: -0.472 local terms energy: -171.797910 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -569.971632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.971632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.496107 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -172.828 Base-Backbone interact. energy: -1.772 local terms energy: -163.327362 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.740 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -547.764164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709396 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -149.930 Base-Backbone interact. energy: 0.034 local terms energy: -158.278362 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -549.191034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.191034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.389434 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.372 local terms energy: -161.257343 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -539.811639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.811639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022589 (E_RNA) where: Base-Base interactions energy: -385.584 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.407 local terms energy: -155.031844 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -509.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.843876 (E_RNA) where: Base-Base interactions energy: -366.460 where: short stacking energy: -151.688 Base-Backbone interact. energy: 0.678 local terms energy: -146.061853 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -516.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.180528 (E_RNA) where: Base-Base interactions energy: -370.648 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.040 local terms energy: -147.492750 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -485.767332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.767332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.145534 (E_RNA) where: Base-Base interactions energy: -362.110 where: short stacking energy: -157.535 Base-Backbone interact. energy: 1.015 local terms energy: -125.051008 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -34.749 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: 427 Temperature: 1.300000 Total energy: -465.810401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.165188 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.594 local terms energy: -135.244213 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -33.569 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: 427 Temperature: 1.350000 Total energy: -435.737228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.737228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.367305 (E_RNA) where: Base-Base interactions energy: -314.843 where: short stacking energy: -125.952 Base-Backbone interact. energy: -0.025 local terms energy: -126.499001 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 5.630 (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: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -587.570485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289944 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.271 local terms energy: -171.335202 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -595.134632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478946 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.495 local terms energy: -163.016193 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.297 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -578.334156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568709 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -183.067 Base-Backbone interact. energy: -0.280 local terms energy: -176.323169 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.923 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: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -540.283964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.681415 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -143.278 Base-Backbone interact. energy: 2.232 local terms energy: -167.519404 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -543.765523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181513 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -159.483 Base-Backbone interact. energy: -1.012 local terms energy: -152.114921 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -533.176478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.176478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.359488 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -153.869 Base-Backbone interact. energy: -1.506 local terms energy: -161.387993 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -528.607780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.607780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.441521 (E_RNA) where: Base-Base interactions energy: -370.760 where: short stacking energy: -159.793 Base-Backbone interact. energy: 0.005 local terms energy: -158.687116 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -474.357911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.357911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.299541 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.899 local terms energy: -137.056704 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -470.986295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.503371 (E_RNA) where: Base-Base interactions energy: -336.327 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.485 local terms energy: -137.690651 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -456.420745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.420745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.757790 (E_RNA) where: Base-Base interactions energy: -319.241 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.823 local terms energy: -137.694764 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 1.337 (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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -589.000973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655737 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -181.768 Base-Backbone interact. energy: -1.136 local terms energy: -162.915471 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.601 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -588.220371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.963614 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -180.664 Base-Backbone interact. energy: -0.274 local terms energy: -170.442467 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.020 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -577.090704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.090704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956995 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.666 local terms energy: -166.036448 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -553.094332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062202 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.650 local terms energy: -165.758638 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -536.217010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.217010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.796391 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -162.373 Base-Backbone interact. energy: -1.398 local terms energy: -148.618195 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -518.460651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.460651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727032 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.440 local terms energy: -148.881827 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 3.266 (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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -489.943347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.943347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527020 (E_RNA) where: Base-Base interactions energy: -348.022 where: short stacking energy: -144.437 Base-Backbone interact. energy: -0.577 local terms energy: -142.928671 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -477.017825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.017825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.152120 (E_RNA) where: Base-Base interactions energy: -353.204 where: short stacking energy: -132.943 Base-Backbone interact. energy: 1.896 local terms energy: -126.844550 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -470.230383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.797479 (E_RNA) where: Base-Base interactions energy: -333.147 where: short stacking energy: -145.512 Base-Backbone interact. energy: -1.470 local terms energy: -137.181160 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -448.836398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.836398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038027 (E_RNA) where: Base-Base interactions energy: -314.079 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.589 local terms energy: -135.370139 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 1.202 (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: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -589.952137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161072 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -173.482 Base-Backbone interact. energy: -1.727 local terms energy: -170.528587 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -572.277386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907250 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.965 local terms energy: -164.849989 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -44.557 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -570.904001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114874 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -164.751 Base-Backbone interact. energy: 2.205 local terms energy: -162.794862 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -557.071522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.071522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716967 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.022 local terms energy: -156.586130 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -43.145 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -518.541111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.541111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.667113 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.668 local terms energy: -153.102603 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -538.015002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419519 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.341 local terms energy: -158.641040 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -482.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448937 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.823 local terms energy: -122.642429 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 1.143 (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: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -474.486292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.109031 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -141.662 Base-Backbone interact. energy: 2.026 local terms energy: -134.711563 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -467.947776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.947776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116844 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.089 local terms energy: -137.913347 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 3.169 (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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -470.716654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.716654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.700581 (E_RNA) where: Base-Base interactions energy: -337.979 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.363 local terms energy: -135.358812 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 2.984 (S_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: -591.725217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953977 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -181.981 Base-Backbone interact. energy: -0.413 local terms energy: -176.808607 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 1.229 (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: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -567.901298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908338 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.130 local terms energy: -155.629359 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 1.007 (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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -568.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.183951 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.521 local terms energy: -165.715622 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -42.609 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -567.295078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809959 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.741 local terms energy: -160.779686 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.465 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -529.133437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.062685 (E_RNA) where: Base-Base interactions energy: -373.536 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.212 local terms energy: -158.315141 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 2.929 (S_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: 431 Temperature: 1.150000 Total energy: -533.767384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.767384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074967 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -172.234 Base-Backbone interact. energy: -1.092 local terms energy: -150.089221 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 2.308 (S_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: 431 Temperature: 1.200000 Total energy: -485.239313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.776715 (E_RNA) where: Base-Base interactions energy: -341.348 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.238 local terms energy: -144.189991 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -36.239 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: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -494.717784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.717784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.654742 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -145.343 Base-Backbone interact. energy: 0.422 local terms energy: -137.746375 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -482.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.250585 (E_RNA) where: Base-Base interactions energy: -351.360 where: short stacking energy: -140.811 Base-Backbone interact. energy: 0.157 local terms energy: -133.047651 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -445.741117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.741117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.166554 (E_RNA) where: Base-Base interactions energy: -331.415 where: short stacking energy: -129.266 Base-Backbone interact. energy: -1.115 local terms energy: -115.636556 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -594.268404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626341 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.395 local terms energy: -169.680896 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -577.167284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.167284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.928028 (E_RNA) where: Base-Base interactions energy: -405.277 where: short stacking energy: -175.056 Base-Backbone interact. energy: -1.590 local terms energy: -171.060306 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -568.999115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133226 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.810 local terms energy: -166.258527 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -564.479957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.105974 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.624 local terms energy: -167.642757 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -554.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818647 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -173.465 Base-Backbone interact. energy: -1.605 local terms energy: -168.892918 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -509.992936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.019970 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.331 local terms energy: -139.799440 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 2.027 (S_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: 432 Temperature: 1.200000 Total energy: -488.892136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.892136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.794144 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.668 local terms energy: -143.109927 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 2.902 (S_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: 432 Temperature: 1.250000 Total energy: -486.760055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.760055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031973 (E_RNA) where: Base-Base interactions energy: -344.002 where: short stacking energy: -146.510 Base-Backbone interact. energy: -1.138 local terms energy: -143.891532 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 2.272 (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: 432 Temperature: 1.300000 Total energy: -432.000610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.000610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.805155 (E_RNA) where: Base-Base interactions energy: -314.791 where: short stacking energy: -126.804 Base-Backbone interact. energy: 0.224 local terms energy: -121.237651 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 3.805 (S_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: 432 Temperature: 1.350000 Total energy: -461.456877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549407 (E_RNA) where: Base-Base interactions energy: -339.369 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.275 local terms energy: -122.904694 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 1.093 (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: 433 Temperature: 0.900000 Total energy: -605.213090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931820 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -186.149 Base-Backbone interact. energy: -2.117 local terms energy: -180.188190 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -568.159279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515346 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -175.395 Base-Backbone interact. energy: -1.037 local terms energy: -169.503890 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 1.356 (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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -575.559049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576686 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.199 local terms energy: -166.973279 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 2.018 (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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -553.149571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.149571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468060 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.034 local terms energy: -156.983089 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -531.722082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.722082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986427 (E_RNA) where: Base-Base interactions energy: -374.686 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.859 local terms energy: -156.441423 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -34.643 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -516.678429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794329 (E_RNA) where: Base-Base interactions energy: -355.027 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.571 local terms energy: -165.196199 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 4.116 (S_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: 433 Temperature: 1.200000 Total energy: -498.712163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.712163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181234 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -141.452 Base-Backbone interact. energy: -2.042 local terms energy: -141.882866 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -483.678543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.678543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.203287 (E_RNA) where: Base-Base interactions energy: -347.426 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.625 local terms energy: -138.151692 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 2.525 (S_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: 433 Temperature: 1.300000 Total energy: -474.993195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841368 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.473 local terms energy: -135.497355 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 1.848 (S_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: 433 Temperature: 1.350000 Total energy: -443.541920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.541920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.217547 (E_RNA) where: Base-Base interactions energy: -323.606 where: short stacking energy: -132.465 Base-Backbone interact. energy: -1.179 local terms energy: -120.432554 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -596.723177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670935 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -189.527 Base-Backbone interact. energy: -1.436 local terms energy: -169.647250 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.334 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: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -568.201415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143161 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.117 local terms energy: -174.686059 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 1.942 (S_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: 434 Temperature: 1.000000 Total energy: -580.982280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462110 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -165.640 Base-Backbone interact. energy: -1.169 local terms energy: -165.940516 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -537.833559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731297 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.328 local terms energy: -154.949505 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -551.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693990 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.956 local terms energy: -147.980607 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -37.438 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -495.777183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.777183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963051 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.946 local terms energy: -128.955876 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.186 (S_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: 434 Temperature: 1.200000 Total energy: -485.427257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.427257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824174 (E_RNA) where: Base-Base interactions energy: -358.712 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.261 local terms energy: -126.851819 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -30.896 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -484.187097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.442510 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -133.850 Base-Backbone interact. energy: 1.433 local terms energy: -129.472571 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 3.255 (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: 434 Temperature: 1.300000 Total energy: -436.733701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.733701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.395894 (E_RNA) where: Base-Base interactions energy: -299.747 where: short stacking energy: -110.704 Base-Backbone interact. energy: -1.251 local terms energy: -136.397928 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -450.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.415833 (E_RNA) where: Base-Base interactions energy: -308.418 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.434 local terms energy: -144.563914 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 2.754 (S_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: -592.524443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117076 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -175.982 Base-Backbone interact. energy: -0.925 local terms energy: -174.579635 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 1.593 (S_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: 435 Temperature: 0.950000 Total energy: -580.148922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714952 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -178.306 Base-Backbone interact. energy: -1.003 local terms energy: -154.950618 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -542.757398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419267 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -155.082 Base-Backbone interact. energy: -1.128 local terms energy: -159.961958 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -567.352091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.352091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055633 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -161.533 Base-Backbone interact. energy: -1.461 local terms energy: -171.118296 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -42.535 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -546.044052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588229 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.336 local terms energy: -165.214221 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -488.452045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.452045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.987001 (E_RNA) where: Base-Base interactions energy: -338.174 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.419 local terms energy: -153.394724 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -499.790231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.790231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.824255 (E_RNA) where: Base-Base interactions energy: -360.842 where: short stacking energy: -149.263 Base-Backbone interact. energy: 1.379 local terms energy: -143.361722 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 3.034 (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: 435 Temperature: 1.250000 Total energy: -480.279852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.627719 (E_RNA) where: Base-Base interactions energy: -350.205 where: short stacking energy: -152.564 Base-Backbone interact. energy: -1.073 local terms energy: -131.350257 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -449.054264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.054264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576717 (E_RNA) where: Base-Base interactions energy: -319.846 where: short stacking energy: -133.989 Base-Backbone interact. energy: -1.068 local terms energy: -128.662287 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -30.753 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -454.619435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857973 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -138.731 Base-Backbone interact. energy: -0.394 local terms energy: -132.774262 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 1.239 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -578.236404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736190 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.678 local terms energy: -169.769676 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 2.500 (S_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: 436 Temperature: 0.950000 Total energy: -583.976111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168044 (E_RNA) where: Base-Base interactions energy: -427.980 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.028 local terms energy: -159.160406 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 3.192 (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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -563.042889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.123329 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -162.005 Base-Backbone interact. energy: -1.512 local terms energy: -156.213990 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -539.400551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298106 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.329 local terms energy: -149.115322 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -512.226879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.124141 (E_RNA) where: Base-Base interactions energy: -367.819 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.702 local terms energy: -146.603744 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 2.897 (S_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: 436 Temperature: 1.150000 Total energy: -519.074973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.074973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.491946 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -175.196 Base-Backbone interact. energy: -1.008 local terms energy: -148.687966 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 1.417 (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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -512.161036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.161036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871318 (E_RNA) where: Base-Base interactions energy: -358.822 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.476 local terms energy: -153.574070 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -471.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592601 (E_RNA) where: Base-Base interactions energy: -327.968 where: short stacking energy: -138.572 Base-Backbone interact. energy: -1.081 local terms energy: -146.543347 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. 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: -447.090481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.601004 (E_RNA) where: Base-Base interactions energy: -327.817 where: short stacking energy: -126.761 Base-Backbone interact. energy: -1.621 local terms energy: -118.162714 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -440.067616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.067616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.756348 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -133.284 Base-Backbone interact. energy: -1.694 local terms energy: -128.169088 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 4.689 (S_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: 437 Temperature: 0.900000 Total energy: -583.832822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594084 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.866 local terms energy: -165.849881 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -580.425155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157853 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.708 local terms energy: -157.611129 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -558.601235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961566 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.241 local terms energy: -156.539115 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -545.218886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.024706 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -167.825 Base-Backbone interact. energy: -1.182 local terms energy: -165.458338 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -534.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051120 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -162.624 Base-Backbone interact. energy: -1.119 local terms energy: -157.619884 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 2.588 (S_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: 437 Temperature: 1.150000 Total energy: -514.772698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434745 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.102 local terms energy: -126.311189 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -511.762303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.037218 (E_RNA) where: Base-Base interactions energy: -357.140 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.917 local terms energy: -154.979875 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -495.634631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.634631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908163 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -143.369 Base-Backbone interact. energy: -2.299 local terms energy: -121.975681 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 2.274 (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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -475.676119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.676119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.299041 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -125.538 Base-Backbone interact. energy: -1.209 local terms energy: -132.263345 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -431.402084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.402084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.526207 (E_RNA) where: Base-Base interactions energy: -305.202 where: short stacking energy: -126.534 Base-Backbone interact. energy: -1.942 local terms energy: -130.381639 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 6.124 (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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -580.531709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812903 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.551 local terms energy: -172.267179 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 2.281 (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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -581.375649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920219 (E_RNA) where: Base-Base interactions energy: -421.087 where: short stacking energy: -167.230 Base-Backbone interact. energy: -1.328 local terms energy: -161.505487 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. 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: -559.861748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195183 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.050 local terms energy: -152.035453 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -520.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351488 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.414 local terms energy: -160.966053 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -510.196777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.196777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253969 (E_RNA) where: Base-Base interactions energy: -374.994 where: short stacking energy: -137.981 Base-Backbone interact. energy: -1.533 local terms energy: -133.727063 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -30.527 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -526.171982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.171982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235333 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.324 local terms energy: -140.980990 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -488.497914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.497914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538807 (E_RNA) where: Base-Base interactions energy: -338.000 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.722 local terms energy: -149.817339 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -36.716 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -472.816510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.816510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.960107 (E_RNA) where: Base-Base interactions energy: -343.010 where: short stacking energy: -134.229 Base-Backbone interact. energy: 0.192 local terms energy: -132.142279 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -459.957776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.418763 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -140.251 Base-Backbone interact. energy: -1.519 local terms energy: -123.052889 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -446.233482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.233482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.934352 (E_RNA) where: Base-Base interactions energy: -324.361 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.142 local terms energy: -124.430927 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -581.826396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438269 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.634 local terms energy: -160.637851 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 1.612 (S_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: 439 Temperature: 0.950000 Total energy: -570.905022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605002 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.264 local terms energy: -161.934389 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -545.935885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414215 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.425 local terms energy: -154.776336 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 2.478 (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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -532.930571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.930571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643371 (E_RNA) where: Base-Base interactions energy: -369.950 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.708 local terms energy: -163.986091 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 1.713 (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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -498.016408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.016408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.596149 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.495 local terms energy: -139.805884 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 1.580 (S_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: 439 Temperature: 1.150000 Total energy: -511.637755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.637755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.253559 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -135.057 Base-Backbone interact. energy: -1.343 local terms energy: -138.186122 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -474.078218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.078218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.184088 (E_RNA) where: Base-Base interactions energy: -346.571 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.749 local terms energy: -126.863983 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -32.116 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -489.954453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563314 (E_RNA) where: Base-Base interactions energy: -345.456 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.822 local terms energy: -144.285525 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -474.155411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.155411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.352908 (E_RNA) where: Base-Base interactions energy: -342.152 where: short stacking energy: -132.360 Base-Backbone interact. energy: -1.130 local terms energy: -132.070294 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 1.197 (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: 439 Temperature: 1.350000 Total energy: -444.939224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.939224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507627 (E_RNA) where: Base-Base interactions energy: -326.186 where: short stacking energy: -133.369 Base-Backbone interact. energy: 1.065 local terms energy: -121.385950 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -588.304691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.266131 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -165.412 Base-Backbone interact. energy: -1.117 local terms energy: -182.036260 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. 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: -587.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444567 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -166.210 Base-Backbone interact. energy: -1.428 local terms energy: -165.190123 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.677 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -536.714329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.714329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020690 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.889 local terms energy: -161.076208 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 2.306 (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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -521.252163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.252163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343126 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -144.828 Base-Backbone interact. energy: -1.218 local terms energy: -147.722297 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -520.662092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.662092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.375774 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -140.620 Base-Backbone interact. energy: -1.383 local terms energy: -146.853022 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 1.714 (S_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: 440 Temperature: 1.150000 Total energy: -500.221423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335244 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -145.380 Base-Backbone interact. energy: 0.806 local terms energy: -143.598531 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -513.604195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.604195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.017334 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.613 local terms energy: -144.669563 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -37.031 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: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -466.080208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807269 (E_RNA) where: Base-Base interactions energy: -343.465 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.681 local terms energy: -122.660612 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -28.711 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -476.383425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.383425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815099 (E_RNA) where: Base-Base interactions energy: -339.791 where: short stacking energy: -146.873 Base-Backbone interact. energy: 0.862 local terms energy: -137.886731 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -36.594 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -467.728528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.728528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.559405 (E_RNA) where: Base-Base interactions energy: -343.581 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.966 local terms energy: -126.011855 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -597.998340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922604 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.631 local terms energy: -165.596886 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -592.884883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.884883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.413714 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.504 local terms energy: -172.479033 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -551.488962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204829 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.214 local terms energy: -165.249781 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -521.822227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.822227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388550 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.175 local terms energy: -149.055598 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -524.899273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818169 (E_RNA) where: Base-Base interactions energy: -384.537 where: short stacking energy: -136.633 Base-Backbone interact. energy: -2.041 local terms energy: -139.240648 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -32.864 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: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -513.246375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.246375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274278 (E_RNA) where: Base-Base interactions energy: -357.866 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.255 local terms energy: -156.153436 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -498.706518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.448466 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.202 local terms energy: -146.746933 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. 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: -491.142441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.142441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387294 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.589 local terms energy: -141.955225 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -477.763093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.763093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.273463 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.331 local terms energy: -144.903872 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 2.510 (S_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: 441 Temperature: 1.350000 Total energy: -479.519886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.779007 (E_RNA) where: Base-Base interactions energy: -343.404 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.933 local terms energy: -138.442388 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -599.078094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180541 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.266 local terms energy: -168.918583 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 1.102 (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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -592.727123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843015 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.337 local terms energy: -173.703689 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 2.116 (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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -561.823108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526894 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.506 local terms energy: -165.567820 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -516.181099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514050 (E_RNA) where: Base-Base interactions energy: -364.165 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.074 local terms energy: -155.275472 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 3.333 (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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -525.967322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.967322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319032 (E_RNA) where: Base-Base interactions energy: -372.217 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.658 local terms energy: -153.443926 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -39.088 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: 442 Temperature: 1.150000 Total energy: -513.296389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.546556 (E_RNA) where: Base-Base interactions energy: -371.851 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.563 local terms energy: -143.132447 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 2.250 (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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -481.446288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.446288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.622099 (E_RNA) where: Base-Base interactions energy: -343.387 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.293 local terms energy: -142.942280 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 5.176 (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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -474.216098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.741280 (E_RNA) where: Base-Base interactions energy: -344.238 where: short stacking energy: -143.527 Base-Backbone interact. energy: -1.351 local terms energy: -131.152126 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -460.955264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.955264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.058522 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.424 local terms energy: -126.997023 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 2.103 (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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -463.076132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.076132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.148550 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -135.674 Base-Backbone interact. energy: 1.827 local terms energy: -131.430697 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 3.072 (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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.622829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.499416 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -179.206 Base-Backbone interact. energy: 1.035 local terms energy: -174.838660 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -568.175866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971225 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.521 local terms energy: -163.998694 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 2.795 (S_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: 443 Temperature: 1.000000 Total energy: -577.774111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975309 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.033 local terms energy: -180.368869 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -535.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715526 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -161.572 Base-Backbone interact. energy: 0.302 local terms energy: -149.818990 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.584 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -531.408166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.274510 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.308 local terms energy: -153.235945 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 4.866 (S_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: 443 Temperature: 1.150000 Total energy: -523.836617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.836617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.613066 (E_RNA) where: Base-Base interactions energy: -382.954 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.448 local terms energy: -142.210841 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -472.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.433195 (E_RNA) where: Base-Base interactions energy: -344.952 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.493 local terms energy: -128.974227 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 1.155 (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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -472.976775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931696 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.540 local terms energy: -134.901687 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -452.022035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.022035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.749665 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -131.076 Base-Backbone interact. energy: -1.520 local terms energy: -132.109068 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 1.728 (S_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: 443 Temperature: 1.350000 Total energy: -455.704252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.704252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.008060 (E_RNA) where: Base-Base interactions energy: -323.706 where: short stacking energy: -120.612 Base-Backbone interact. energy: 1.961 local terms energy: -136.262732 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.332754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126787 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.723 local terms energy: -184.518737 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -50.835 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -565.957430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771995 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -177.709 Base-Backbone interact. energy: -0.063 local terms energy: -167.256683 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 2.815 (S_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: 444 Temperature: 1.000000 Total energy: -578.373823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262787 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.722 local terms energy: -169.195228 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -540.413295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.413295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757951 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.460 local terms energy: -161.774508 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -522.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269364 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.122 local terms energy: -164.248485 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 1.968 (S_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: 444 Temperature: 1.150000 Total energy: -510.524232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.524232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.663336 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -150.932 Base-Backbone interact. energy: 0.252 local terms energy: -136.686461 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -490.479768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.479768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827601 (E_RNA) where: Base-Base interactions energy: -352.014 where: short stacking energy: -140.266 Base-Backbone interact. energy: 3.116 local terms energy: -145.929950 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. 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: -464.246833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.246833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499710 (E_RNA) where: Base-Base interactions energy: -322.156 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.874 local terms energy: -143.469800 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.253 (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: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -482.258758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.258758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.461939 (E_RNA) where: Base-Base interactions energy: -345.986 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.116 local terms energy: -136.360769 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -47.030 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -454.765659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.713752 (E_RNA) where: Base-Base interactions energy: -344.965 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.207 local terms energy: -111.541740 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 1.948 (S_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: 445 Temperature: 0.900000 Total energy: -597.746085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293651 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.903 local terms energy: -167.803492 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -566.058236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097724 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.622 local terms energy: -175.904647 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -566.492468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314794 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -161.777 Base-Backbone interact. energy: -1.590 local terms energy: -153.562320 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -552.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490517 (E_RNA) where: Base-Base interactions energy: -392.793 where: short stacking energy: -160.776 Base-Backbone interact. energy: -1.391 local terms energy: -160.306793 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -529.047945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878577 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -147.713 Base-Backbone interact. energy: 1.670 local terms energy: -147.127189 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 2.831 (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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -520.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122550 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.687 local terms energy: -144.291504 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -38.853 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -491.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130004 (E_RNA) where: Base-Base interactions energy: -358.603 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.989 local terms energy: -133.537974 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 1.845 (S_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: 445 Temperature: 1.250000 Total energy: -505.328950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799631 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -147.845 Base-Backbone interact. energy: -1.276 local terms energy: -122.132458 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -476.018182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.018182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.695830 (E_RNA) where: Base-Base interactions energy: -347.886 where: short stacking energy: -137.335 Base-Backbone interact. energy: -2.498 local terms energy: -130.312034 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -454.933389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.933389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.778439 (E_RNA) where: Base-Base interactions energy: -324.109 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.481 local terms energy: -131.188463 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -597.887580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432368 (E_RNA) where: Base-Base interactions energy: -430.267 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.090 local terms energy: -169.075523 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -554.180702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392526 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.470 local terms energy: -161.153671 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -570.238949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618037 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.348 local terms energy: -161.892748 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -40.636 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -561.037142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022398 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.735 local terms energy: -144.036316 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -515.971636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.971636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343180 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.297 local terms energy: -147.615957 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 3.372 (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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -502.538891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.538891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.769587 (E_RNA) where: Base-Base interactions energy: -361.409 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.504 local terms energy: -142.856019 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 2.231 (S_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: 446 Temperature: 1.200000 Total energy: -503.672545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318507 (E_RNA) where: Base-Base interactions energy: -362.758 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.335 local terms energy: -143.225433 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -490.340352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.340352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.134910 (E_RNA) where: Base-Base interactions energy: -350.500 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.056 local terms energy: -142.578592 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -465.043904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.243627 (E_RNA) where: Base-Base interactions energy: -323.651 where: short stacking energy: -140.376 Base-Backbone interact. energy: -1.292 local terms energy: -140.300821 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -28.263 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -437.920713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.920713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.861757 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -116.336 Base-Backbone interact. energy: 1.278 local terms energy: -128.018535 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 1.941 (S_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: -595.092853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398214 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.307 local terms energy: -169.299555 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -586.653472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040683 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -183.838 Base-Backbone interact. energy: -2.301 local terms energy: -170.479270 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -563.529239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070646 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.370 local terms energy: -163.155296 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -53.721 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -533.525572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.525572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820532 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.227 local terms energy: -144.244434 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -540.346249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.635873 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.583 local terms energy: -152.670401 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -503.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801272 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.369 local terms energy: -147.756618 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -479.820380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.820380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823836 (E_RNA) where: Base-Base interactions energy: -343.466 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.850 local terms energy: -137.508673 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -485.947918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.947918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.943761 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.254 local terms energy: -147.485104 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -467.586022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.586022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.010777 (E_RNA) where: Base-Base interactions energy: -334.716 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.539 local terms energy: -132.755901 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -35.993 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -455.093275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.093275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.111925 (E_RNA) where: Base-Base interactions energy: -324.616 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.959 local terms energy: -130.537222 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 1.019 (S_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: 448 Temperature: 0.900000 Total energy: -592.377544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237876 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.009 local terms energy: -167.018395 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -581.355925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249481 (E_RNA) where: Base-Base interactions energy: -417.912 where: short stacking energy: -179.142 Base-Backbone interact. energy: 0.782 local terms energy: -171.119837 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -577.310217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.310217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365967 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.003 local terms energy: -177.840148 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 1.056 (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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -531.204292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427180 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.277 local terms energy: -162.108595 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 1.223 (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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -511.743545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.743545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.396575 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.301 local terms energy: -151.629762 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -522.349020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627937 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.832 local terms energy: -146.922151 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -517.342304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.342304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658226 (E_RNA) where: Base-Base interactions energy: -359.914 where: short stacking energy: -162.721 Base-Backbone interact. energy: -1.009 local terms energy: -156.735151 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -44.096 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: 448 Temperature: 1.250000 Total energy: -487.266545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.266545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.189370 (E_RNA) where: Base-Base interactions energy: -345.218 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.383 local terms energy: -143.588436 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -463.103513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764501 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.901 local terms energy: -131.245979 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 3.661 (S_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: 448 Temperature: 1.350000 Total energy: -452.413139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.413139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514466 (E_RNA) where: Base-Base interactions energy: -323.767 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.178 local terms energy: -133.568895 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 5.101 (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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -598.558130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759277 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.238 local terms energy: -173.482581 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -579.843857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198530 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -192.206 Base-Backbone interact. energy: -1.675 local terms energy: -161.977544 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -569.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.167445 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -179.747 Base-Backbone interact. energy: 0.143 local terms energy: -164.005810 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 5.156 (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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -550.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.895192 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.112 local terms energy: -162.099423 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -510.767466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080494 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.120 local terms energy: -147.609396 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. 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: -509.064323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562819 (E_RNA) where: Base-Base interactions energy: -360.152 where: short stacking energy: -148.749 Base-Backbone interact. energy: -1.281 local terms energy: -149.130569 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -502.699720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869257 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -148.368 Base-Backbone interact. energy: 0.013 local terms energy: -141.095499 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -37.102 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -480.420264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.420264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.885416 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -142.934 Base-Backbone interact. energy: 0.810 local terms energy: -129.181613 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 3.465 (S_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: 449 Temperature: 1.300000 Total energy: -497.019791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.019791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.575014 (E_RNA) where: Base-Base interactions energy: -370.576 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.390 local terms energy: -126.609157 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -37.974 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: 449 Temperature: 1.350000 Total energy: -454.732612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.732612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.117740 (E_RNA) where: Base-Base interactions energy: -331.944 where: short stacking energy: -128.849 Base-Backbone interact. energy: -1.465 local terms energy: -121.708815 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -29.801 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -592.909409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291944 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -182.439 Base-Backbone interact. energy: -1.329 local terms energy: -168.825843 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -592.349857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.349857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367674 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.228 local terms energy: -164.216544 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 2.018 (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: 450 Temperature: 1.000000 Total energy: -548.608811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.646501 (E_RNA) where: Base-Base interactions energy: -384.286 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.602 local terms energy: -166.758862 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 3.038 (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: 450 Temperature: 1.050000 Total energy: -551.175217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351542 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -155.634 Base-Backbone interact. energy: -1.088 local terms energy: -164.662225 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 3.176 (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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -523.870382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.870382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467120 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -148.412 Base-Backbone interact. energy: -1.186 local terms energy: -156.056145 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -486.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212409 (E_RNA) where: Base-Base interactions energy: -354.197 where: short stacking energy: -147.089 Base-Backbone interact. energy: -1.446 local terms energy: -130.568561 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -35.026 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -489.556249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.998894 (E_RNA) where: Base-Base interactions energy: -354.297 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.623 local terms energy: -135.078851 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -492.518109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.540974 (E_RNA) where: Base-Base interactions energy: -346.778 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.130 local terms energy: -146.632582 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 1.023 (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: 450 Temperature: 1.300000 Total energy: -477.217182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.217182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.721982 (E_RNA) where: Base-Base interactions energy: -340.756 where: short stacking energy: -126.823 Base-Backbone interact. energy: -0.573 local terms energy: -138.392433 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -457.459986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.459986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.724211 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -130.381 Base-Backbone interact. energy: -1.114 local terms energy: -133.190520 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 2.264 (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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -589.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445319 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -186.161 Base-Backbone interact. energy: -1.632 local terms energy: -175.337589 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. 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: -593.086069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668141 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -174.851 Base-Backbone interact. energy: -1.117 local terms energy: -164.984709 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 1.582 (S_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: 451 Temperature: 1.000000 Total energy: -559.746477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.308023 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -169.393 Base-Backbone interact. energy: -1.482 local terms energy: -173.289659 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -538.782293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.989806 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.660 local terms energy: -158.283408 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 3.208 (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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -513.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.525162 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.600 local terms energy: -139.441242 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 1.086 (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: 451 Temperature: 1.150000 Total energy: -499.227069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.026114 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.812 local terms energy: -141.727520 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.799 (S_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: 451 Temperature: 1.200000 Total energy: -491.311520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.311520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590847 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.470 local terms energy: -162.758343 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -492.716123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.716123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.820847 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -146.044 Base-Backbone interact. energy: -1.536 local terms energy: -132.713836 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -42.109 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: 451 Temperature: 1.300000 Total energy: -484.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.936531 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -141.128 Base-Backbone interact. energy: 1.619 local terms energy: -135.287064 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.980 (S_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: 451 Temperature: 1.350000 Total energy: -468.283176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.172286 (E_RNA) where: Base-Base interactions energy: -328.698 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.541 local terms energy: -141.933317 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 2.889 (S_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: 452 Temperature: 0.900000 Total energy: -604.591003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304445 (E_RNA) where: Base-Base interactions energy: -438.917 where: short stacking energy: -173.684 Base-Backbone interact. energy: -1.830 local terms energy: -165.557205 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -559.000466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647000 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.833 local terms energy: -161.941419 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. 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: -554.218611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428543 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -180.405 Base-Backbone interact. energy: -0.051 local terms energy: -165.438280 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -548.627859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109515 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.519 local terms energy: -158.204173 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -516.731572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.731572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.307897 (E_RNA) where: Base-Base interactions energy: -375.123 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.398 local terms energy: -143.786172 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 2.576 (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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -488.615091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.615091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.279287 (E_RNA) where: Base-Base interactions energy: -335.824 where: short stacking energy: -136.264 Base-Backbone interact. energy: -1.118 local terms energy: -153.336784 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.664 (S_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: 452 Temperature: 1.200000 Total energy: -490.448168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.448168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.396009 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.298 local terms energy: -151.610738 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -517.137558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.137558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902350 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.575 local terms energy: -143.143962 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -475.284669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.284669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.101484 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.010 local terms energy: -135.605282 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -441.635490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.635490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.410106 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.656 local terms energy: -142.831226 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -599.927976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122957 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.902 local terms energy: -168.204260 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -571.823390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256258 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.133 local terms energy: -171.751601 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -558.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593040 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -180.335 Base-Backbone interact. energy: -0.266 local terms energy: -169.434599 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -519.321260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.321260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746933 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.385 local terms energy: -141.393563 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.119 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -530.016643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.016643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573962 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.231 local terms energy: -160.484406 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -511.707696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.707696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662227 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.695 local terms energy: -149.262920 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -40.419 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -500.593441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.593441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575772 (E_RNA) where: Base-Base interactions energy: -348.988 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.552 local terms energy: -152.034789 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.982 (S_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: 453 Temperature: 1.250000 Total energy: -486.946907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.946907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.099731 (E_RNA) where: Base-Base interactions energy: -347.833 where: short stacking energy: -151.789 Base-Backbone interact. energy: 0.404 local terms energy: -139.670281 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -35.725 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -483.000431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.000431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589843 (E_RNA) where: Base-Base interactions energy: -359.458 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.846 local terms energy: -124.285363 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 1.589 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -451.830221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.830221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.888111 (E_RNA) where: Base-Base interactions energy: -338.528 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.440 local terms energy: -115.920436 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -592.161096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452343 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.534 local terms energy: -172.143777 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -570.191681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786569 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -181.167 Base-Backbone interact. energy: -2.636 local terms energy: -163.492988 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -548.344469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.344469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244709 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -180.939 Base-Backbone interact. energy: -1.560 local terms energy: -149.464516 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -558.142323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117433 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -163.794 Base-Backbone interact. energy: -1.217 local terms energy: -162.057122 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 1.975 (S_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: 454 Temperature: 1.100000 Total energy: -518.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.256291 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.685 local terms energy: -157.872955 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -500.726888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.303982 (E_RNA) where: Base-Base interactions energy: -355.761 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.083 local terms energy: -146.459700 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -487.161131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.161131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.400215 (E_RNA) where: Base-Base interactions energy: -345.313 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.302 local terms energy: -141.785167 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.239 (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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -497.483641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.262425 (E_RNA) where: Base-Base interactions energy: -363.672 where: short stacking energy: -144.870 Base-Backbone interact. energy: -2.285 local terms energy: -134.304560 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -463.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321985 (E_RNA) where: Base-Base interactions energy: -346.245 where: short stacking energy: -134.357 Base-Backbone interact. energy: -1.276 local terms energy: -118.800650 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 2.426 (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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -467.124199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.179738 (E_RNA) where: Base-Base interactions energy: -340.586 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.645 local terms energy: -126.948262 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 1.056 (S_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: 455 Temperature: 0.900000 Total energy: -590.827945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869250 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.203 local terms energy: -171.679135 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -548.844509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276099 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.292 local terms energy: -164.347786 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -554.930622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.930622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.810509 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.299 local terms energy: -174.230236 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -546.627271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523692 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.139 local terms energy: -154.886750 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 1.896 (S_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: 455 Temperature: 1.100000 Total energy: -522.176807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.176807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670018 (E_RNA) where: Base-Base interactions energy: -380.837 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.732 local terms energy: -144.100117 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -527.870987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869355 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -144.509 Base-Backbone interact. energy: -0.772 local terms energy: -162.275790 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -496.645680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.645680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165939 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -138.208 Base-Backbone interact. energy: -1.525 local terms energy: -139.846226 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -485.426924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.426924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012296 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -143.452 Base-Backbone interact. energy: 0.570 local terms energy: -138.820291 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. 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: -461.277631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.277631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.290956 (E_RNA) where: Base-Base interactions energy: -324.865 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.835 local terms energy: -136.591158 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 1.013 (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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -474.966720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.966720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571425 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -137.664 Base-Backbone interact. energy: 1.223 local terms energy: -135.345971 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -36.963 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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -591.913415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570195 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -177.305 Base-Backbone interact. energy: -0.402 local terms energy: -170.774939 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -576.720394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564183 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -180.846 Base-Backbone interact. energy: -2.980 local terms energy: -164.249336 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -562.022248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005687 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.410 local terms energy: -167.250543 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -546.732562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540463 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -166.741 Base-Backbone interact. energy: -1.119 local terms energy: -158.944503 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -539.815579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175908 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.660 local terms energy: -162.389346 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 2.360 (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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -514.319148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.291019 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.253 local terms energy: -150.671367 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -500.090912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.090912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.284657 (E_RNA) where: Base-Base interactions energy: -357.915 where: short stacking energy: -142.939 Base-Backbone interact. energy: 0.746 local terms energy: -143.115915 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -37.166 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -500.962741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.962741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.318749 (E_RNA) where: Base-Base interactions energy: -360.191 where: short stacking energy: -139.269 Base-Backbone interact. energy: -1.112 local terms energy: -140.015374 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -479.461568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.461568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374946 (E_RNA) where: Base-Base interactions energy: -351.976 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.679 local terms energy: -129.719443 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. 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: -493.631811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.631811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.805737 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.074 local terms energy: -142.641260 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -596.935925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370927 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.422 local terms energy: -177.570487 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -581.188669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918209 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.963 local terms energy: -167.543094 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -559.931315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.950284 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -179.408 Base-Backbone interact. energy: -0.411 local terms energy: -165.072872 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 2.019 (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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -555.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378008 (E_RNA) where: Base-Base interactions energy: -385.638 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.580 local terms energy: -171.160805 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -547.519848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415866 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -165.588 Base-Backbone interact. energy: -1.421 local terms energy: -159.881931 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -524.762542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.762542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.681216 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.110 local terms energy: -146.250587 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 1.919 (S_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: 457 Temperature: 1.200000 Total energy: -501.072790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688296 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.125 local terms energy: -140.820237 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -478.451156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.451156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465948 (E_RNA) where: Base-Base interactions energy: -337.742 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.357 local terms energy: -142.367082 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 2.015 (S_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: 457 Temperature: 1.300000 Total energy: -473.065641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.065641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.715760 (E_RNA) where: Base-Base interactions energy: -351.250 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.734 local terms energy: -121.731179 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -37.118 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -436.650975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.650975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168954 (E_RNA) where: Base-Base interactions energy: -313.151 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.313 local terms energy: -128.704513 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 5.518 (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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -592.975886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676372 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -179.884 Base-Backbone interact. energy: -1.973 local terms energy: -168.993078 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.826 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -593.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880133 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.711 local terms energy: -174.329739 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -568.723720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440241 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.781 local terms energy: -173.026149 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 2.717 (S_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: 458 Temperature: 1.050000 Total energy: -551.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986134 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.525 local terms energy: -156.268857 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -43.315 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -535.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759217 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -146.625 Base-Backbone interact. energy: -1.019 local terms energy: -142.444100 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -537.372260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.372260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.632694 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.910 local terms energy: -157.131472 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -490.732056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.732056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.330098 (E_RNA) where: Base-Base interactions energy: -347.555 where: short stacking energy: -146.228 Base-Backbone interact. energy: -1.108 local terms energy: -143.667022 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -486.230174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.230174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.560229 (E_RNA) where: Base-Base interactions energy: -349.566 where: short stacking energy: -139.155 Base-Backbone interact. energy: 0.479 local terms energy: -137.473440 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -32.299 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -468.381243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.381243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955129 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.358 local terms energy: -136.778913 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 2.574 (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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -439.419292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.419292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.631300 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -128.324 Base-Backbone interact. energy: 0.297 local terms energy: -117.844038 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -596.624518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631390 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -186.194 Base-Backbone interact. energy: -0.403 local terms energy: -178.597269 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -559.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191636 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.569 local terms energy: -159.680083 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.980 (S_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: 459 Temperature: 1.000000 Total energy: -585.101723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306304 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.796 local terms energy: -165.238690 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -573.288659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.176665 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -171.194 Base-Backbone interact. energy: -1.365 local terms energy: -166.537513 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.888 (S_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: 459 Temperature: 1.100000 Total energy: -519.074196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.074196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.558481 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.430 local terms energy: -143.150640 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -40.835 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -500.580913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.580913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.360429 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.526 local terms energy: -140.552824 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -484.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.258553 (E_RNA) where: Base-Base interactions energy: -338.380 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.711 local terms energy: -146.166959 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -482.514760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.514760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777284 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -143.033 Base-Backbone interact. energy: -1.331 local terms energy: -138.177700 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -473.784709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.104696 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.732 local terms energy: -127.070924 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -442.876032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.876032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.041614 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.854 local terms energy: -126.321344 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -592.221954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482334 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -184.235 Base-Backbone interact. energy: -0.267 local terms energy: -173.475867 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -585.433653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504534 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -173.402 Base-Backbone interact. energy: -1.755 local terms energy: -176.188375 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -576.505017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758155 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.810 local terms energy: -160.740690 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -560.660152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884956 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.874 local terms energy: -152.564671 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -544.366723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.291763 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -181.902 Base-Backbone interact. energy: -0.021 local terms energy: -166.869415 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -506.016821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.016821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398780 (E_RNA) where: Base-Base interactions energy: -346.361 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.347 local terms energy: -160.690354 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -493.369953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.369953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.079258 (E_RNA) where: Base-Base interactions energy: -340.024 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.239 local terms energy: -153.816221 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -39.625 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -456.753545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.753545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.706288 (E_RNA) where: Base-Base interactions energy: -323.911 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.267 local terms energy: -135.528126 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -471.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.775492 (E_RNA) where: Base-Base interactions energy: -332.510 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.409 local terms energy: -139.856205 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -442.083200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.083200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.212319 (E_RNA) where: Base-Base interactions energy: -312.721 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.336 local terms energy: -129.155192 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.811 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: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -589.997620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236244 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -186.795 Base-Backbone interact. energy: -1.710 local terms energy: -182.934918 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 1.239 (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: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -585.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039372 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -181.765 Base-Backbone interact. energy: -2.169 local terms energy: -171.662508 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -574.822304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874377 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -170.549 Base-Backbone interact. energy: 1.146 local terms energy: -159.263974 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 2.052 (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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -544.331101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217942 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.067 local terms energy: -166.456748 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 1.887 (S_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: 461 Temperature: 1.100000 Total energy: -543.877354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496046 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.498 local terms energy: -152.082226 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -511.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398274 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.373 local terms energy: -160.230949 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -482.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518265 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.997 local terms energy: -145.298938 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -488.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.324501 (E_RNA) where: Base-Base interactions energy: -342.527 where: short stacking energy: -150.076 Base-Backbone interact. energy: -2.255 local terms energy: -144.541788 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 1.174 (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: 461 Temperature: 1.300000 Total energy: -455.223746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.223746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.289839 (E_RNA) where: Base-Base interactions energy: -327.150 where: short stacking energy: -129.857 Base-Backbone interact. energy: -1.357 local terms energy: -130.782795 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -450.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523938 (E_RNA) where: Base-Base interactions energy: -326.351 where: short stacking energy: -136.699 Base-Backbone interact. energy: 0.462 local terms energy: -127.634931 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -587.689007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902124 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -178.192 Base-Backbone interact. energy: -0.436 local terms energy: -183.477050 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 1.213 (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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -575.918604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392938 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.014 local terms energy: -174.898315 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -573.911179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335022 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -164.744 Base-Backbone interact. energy: -1.078 local terms energy: -159.565882 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -533.144518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.144518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500953 (E_RNA) where: Base-Base interactions energy: -378.512 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.001 local terms energy: -155.987365 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 1.356 (S_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: 462 Temperature: 1.100000 Total energy: -544.496005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801938 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.816 local terms energy: -158.034839 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -43.551 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -509.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814640 (E_RNA) where: Base-Base interactions energy: -354.895 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.204 local terms energy: -155.715099 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -497.335481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.335481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.092811 (E_RNA) where: Base-Base interactions energy: -348.205 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.530 local terms energy: -149.357583 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -43.737 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -487.562706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.248606 (E_RNA) where: Base-Base interactions energy: -334.776 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.587 local terms energy: -153.885801 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -461.501719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.501719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680550 (E_RNA) where: Base-Base interactions energy: -328.783 where: short stacking energy: -133.746 Base-Backbone interact. energy: -1.166 local terms energy: -133.731432 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 2.179 (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: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -414.742229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.742229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.209192 (E_RNA) where: Base-Base interactions energy: -293.284 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.291 local terms energy: -124.634573 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 3.467 (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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -577.457314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602342 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -178.579 Base-Backbone interact. energy: 0.622 local terms energy: -168.870673 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 2.145 (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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -573.632751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783954 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -178.311 Base-Backbone interact. energy: -1.258 local terms energy: -170.110921 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 1.151 (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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -574.223014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363543 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.520 local terms energy: -164.066958 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 1.141 (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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -544.800927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938267 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -177.161 Base-Backbone interact. energy: -0.114 local terms energy: -162.455741 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 2.137 (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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -525.254133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.254133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260251 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.837 local terms energy: -162.062524 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -527.633475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.633475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709874 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -166.383 Base-Backbone interact. energy: 0.688 local terms energy: -150.731248 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -41.734 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -496.730087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.730087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.986416 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.395 local terms energy: -128.818769 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -496.352932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.581182 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.621 local terms energy: -144.849153 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 3.228 (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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -469.616970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.616970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.657682 (E_RNA) where: Base-Base interactions energy: -325.058 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.410 local terms energy: -145.189641 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -441.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.622222 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.571 local terms energy: -135.324136 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 2.186 (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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -591.232154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.232154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541845 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -180.068 Base-Backbone interact. energy: 1.080 local terms energy: -178.440591 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -51.321 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: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -579.297711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.900213 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.131 local terms energy: -174.002523 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -573.108710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.108710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732297 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.830 local terms energy: -159.236958 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -533.658464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931417 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.338 local terms energy: -157.713995 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -41.341 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: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -544.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442238 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -168.262 Base-Backbone interact. energy: -1.670 local terms energy: -163.479026 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 1.271 (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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -518.820339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368388 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.134 local terms energy: -151.614865 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -40.369 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -497.909819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.909819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966586 (E_RNA) where: Base-Base interactions energy: -356.672 where: short stacking energy: -142.292 Base-Backbone interact. energy: -0.426 local terms energy: -143.868578 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 3.057 (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: 464 Temperature: 1.250000 Total energy: -503.581591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.581591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.115643 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -150.889 Base-Backbone interact. energy: -1.002 local terms energy: -137.719243 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -467.983395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.983395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.374680 (E_RNA) where: Base-Base interactions energy: -345.787 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.818 local terms energy: -126.769091 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 5.391 (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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -489.881493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.484799 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.478 local terms energy: -145.492199 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -592.433794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667270 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -189.031 Base-Backbone interact. energy: -0.409 local terms energy: -179.188826 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -591.088524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952575 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -178.771 Base-Backbone interact. energy: -0.912 local terms energy: -176.594149 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 1.864 (S_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: 465 Temperature: 1.000000 Total energy: -568.508454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434889 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -161.835 Base-Backbone interact. energy: 0.522 local terms energy: -158.182637 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.926 (S_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: 465 Temperature: 1.050000 Total energy: -537.181505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918670 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.162 local terms energy: -158.341337 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.737 (S_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: 465 Temperature: 1.100000 Total energy: -521.780304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.780304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.235946 (E_RNA) where: Base-Base interactions energy: -376.002 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.898 local terms energy: -147.336247 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 2.456 (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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -496.161977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205188 (E_RNA) where: Base-Base interactions energy: -349.780 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.107 local terms energy: -147.317946 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -494.830979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.974178 (E_RNA) where: Base-Base interactions energy: -354.671 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.169 local terms energy: -140.472358 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -487.117999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.027932 (E_RNA) where: Base-Base interactions energy: -334.394 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.266 local terms energy: -154.368010 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -476.446150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.924310 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.227 local terms energy: -120.566950 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -461.409248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.409248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.187428 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.198 local terms energy: -140.143588 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -593.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028049 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -186.030 Base-Backbone interact. energy: -0.554 local terms energy: -175.789250 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -579.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707909 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.089 local terms energy: -177.103739 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 1.713 (S_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: 466 Temperature: 1.000000 Total energy: -561.307276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.307276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268550 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.388 local terms energy: -168.041735 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.961 (S_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: 466 Temperature: 1.050000 Total energy: -543.242857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407627 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -148.549 Base-Backbone interact. energy: 0.058 local terms energy: -145.509306 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 2.165 (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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -516.481131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.481131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853137 (E_RNA) where: Base-Base interactions energy: -370.244 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.536 local terms energy: -147.073186 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 1.372 (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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -518.152538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.688265 (E_RNA) where: Base-Base interactions energy: -374.455 where: short stacking energy: -156.557 Base-Backbone interact. energy: -1.233 local terms energy: -144.999831 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -504.089874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675530 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.762 local terms energy: -149.506940 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 2.586 (S_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: 466 Temperature: 1.250000 Total energy: -479.500032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.500032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489222 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -134.540 Base-Backbone interact. energy: -1.204 local terms energy: -143.470394 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -461.290928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.290928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.777505 (E_RNA) where: Base-Base interactions energy: -327.266 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.063 local terms energy: -134.448850 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -454.649293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.649293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.896135 (E_RNA) where: Base-Base interactions energy: -342.052 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.013 local terms energy: -115.830439 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 3.247 (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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -595.711012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.988107 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -188.645 Base-Backbone interact. energy: -0.498 local terms energy: -174.982691 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 2.277 (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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -565.167837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.167837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269344 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -163.332 Base-Backbone interact. energy: -1.546 local terms energy: -153.158467 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -43.242 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -565.262162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910944 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -181.731 Base-Backbone interact. energy: -0.134 local terms energy: -164.617521 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.537 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -541.829333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158780 (E_RNA) where: Base-Base interactions energy: -377.693 where: short stacking energy: -168.331 Base-Backbone interact. energy: -1.229 local terms energy: -164.236074 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -531.582087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212438 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.827 local terms energy: -158.230144 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -501.706085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.706085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299543 (E_RNA) where: Base-Base interactions energy: -347.816 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.738 local terms energy: -154.744832 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -503.124517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.635690 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -141.024 Base-Backbone interact. energy: -2.094 local terms energy: -138.615598 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 1.511 (S_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: 467 Temperature: 1.250000 Total energy: -460.376271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.376271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.329431 (E_RNA) where: Base-Base interactions energy: -338.819 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.811 local terms energy: -122.699588 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -472.806720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.806720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.042011 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -149.891 Base-Backbone interact. energy: -1.631 local terms energy: -119.134339 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -34.282 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -446.622075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.622075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766935 (E_RNA) where: Base-Base interactions energy: -329.213 where: short stacking energy: -125.388 Base-Backbone interact. energy: 1.707 local terms energy: -122.261157 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -581.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970938 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -164.293 Base-Backbone interact. energy: -1.002 local terms energy: -166.165063 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -568.423278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182745 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.253 local terms energy: -167.804657 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -569.471000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487623 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.876 local terms energy: -159.728016 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -543.955537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282351 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.401 local terms energy: -157.990608 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -508.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088356 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.876 local terms energy: -154.140422 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -514.393056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.653863 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.726 local terms energy: -149.411429 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -510.233534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210357 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.591 local terms energy: -141.571399 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -488.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.261694 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -137.570 Base-Backbone interact. energy: -1.131 local terms energy: -152.544485 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -467.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.490653 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.141 local terms energy: -134.584954 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -454.293317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.293317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.381929 (E_RNA) where: Base-Base interactions energy: -336.047 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.446 local terms energy: -118.888524 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -596.498977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933636 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.694 local terms energy: -173.569442 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -43.529 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -580.519797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473479 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.817 local terms energy: -170.423388 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -574.339123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757560 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -163.448 Base-Backbone interact. energy: 0.160 local terms energy: -172.180076 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.559 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -546.815371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222375 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.160 local terms energy: -174.618352 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -532.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672584 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.101 local terms energy: -154.802986 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 2.106 (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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -523.393407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615892 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.219 local terms energy: -155.256784 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 2.222 (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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -494.151512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.641045 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -145.099 Base-Backbone interact. energy: -1.020 local terms energy: -133.139015 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -490.183211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.183211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.934592 (E_RNA) where: Base-Base interactions energy: -359.976 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.111 local terms energy: -131.847483 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -454.559708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.788551 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.256 local terms energy: -136.918090 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 1.229 (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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -459.181514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.181514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677781 (E_RNA) where: Base-Base interactions energy: -313.401 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.081 local terms energy: -148.195344 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 2.496 (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: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -598.838424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530688 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -178.453 Base-Backbone interact. energy: -0.131 local terms energy: -164.166221 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -43.304 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -581.964106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462601 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -183.167 Base-Backbone interact. energy: -0.853 local terms energy: -173.580937 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 2.498 (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: 470 Temperature: 1.000000 Total energy: -575.978608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183389 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -175.002 Base-Backbone interact. energy: -1.241 local terms energy: -163.644134 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -555.619385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641305 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.181 local terms energy: -162.983799 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 2.022 (S_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: 470 Temperature: 1.100000 Total energy: -539.803789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.344090 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -173.560 Base-Backbone interact. energy: -1.323 local terms energy: -163.243233 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -507.105438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.105438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611457 (E_RNA) where: Base-Base interactions energy: -365.830 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.266 local terms energy: -142.515693 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -506.794224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.289634 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.143 local terms energy: -148.807625 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -493.768662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405973 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -151.999 Base-Backbone interact. energy: -0.677 local terms energy: -142.253650 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. 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: -479.234563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.692513 (E_RNA) where: Base-Base interactions energy: -347.097 where: short stacking energy: -158.016 Base-Backbone interact. energy: 0.032 local terms energy: -134.627900 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -465.247292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.694990 (E_RNA) where: Base-Base interactions energy: -318.875 where: short stacking energy: -126.672 Base-Backbone interact. energy: 1.543 local terms energy: -148.362126 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -35.184 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -598.578064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465037 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.890 local terms energy: -163.446801 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -577.730032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107215 (E_RNA) where: Base-Base interactions energy: -413.460 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.822 local terms energy: -165.825674 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -562.526010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591677 (E_RNA) where: Base-Base interactions energy: -398.739 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.702 local terms energy: -164.150514 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -561.398794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407435 (E_RNA) where: Base-Base interactions energy: -401.362 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.218 local terms energy: -160.827371 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -536.136560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.136560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.918795 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.071 local terms energy: -157.876876 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -501.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811590 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.629 local terms energy: -143.506135 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -496.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.139825 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.734 local terms energy: -154.942042 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -481.949148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.949148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655251 (E_RNA) where: Base-Base interactions energy: -335.410 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.051 local terms energy: -148.194109 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -470.199363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.199363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716463 (E_RNA) where: Base-Base interactions energy: -332.166 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.595 local terms energy: -138.956089 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -478.292799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.292799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593914 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.799 local terms energy: -139.410650 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 3.301 (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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -589.471316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058520 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.010 local terms energy: -163.042587 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -567.731060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085798 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -171.395 Base-Backbone interact. energy: -1.559 local terms energy: -166.375810 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -587.757805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102410 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.826 local terms energy: -172.252602 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -549.219813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160154 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.529 local terms energy: -163.169988 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -528.716710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.716710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.005218 (E_RNA) where: Base-Base interactions energy: -361.749 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.827 local terms energy: -167.429299 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 1.289 (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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -516.093409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359562 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -148.010 Base-Backbone interact. energy: -1.431 local terms energy: -152.730795 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 2.266 (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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -494.397307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.397307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.998037 (E_RNA) where: Base-Base interactions energy: -350.534 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.337 local terms energy: -146.127080 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -500.700201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.700201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.045586 (E_RNA) where: Base-Base interactions energy: -368.881 where: short stacking energy: -156.646 Base-Backbone interact. energy: -1.053 local terms energy: -137.111208 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 6.345 (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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -474.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692307 (E_RNA) where: Base-Base interactions energy: -345.009 where: short stacking energy: -146.161 Base-Backbone interact. energy: 1.987 local terms energy: -133.669917 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -449.965631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.965631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.762520 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.719 local terms energy: -132.674051 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -605.509838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083302 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -179.877 Base-Backbone interact. energy: 0.046 local terms energy: -164.720451 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -42.738 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -589.927899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.927899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394122 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.112 local terms energy: -174.105205 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -550.834699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206947 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.336 local terms energy: -163.439549 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -552.793614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012589 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -182.222 Base-Backbone interact. energy: -0.182 local terms energy: -151.728007 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -516.214510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996017 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.443 local terms energy: -148.086953 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -511.129591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.129591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.742383 (E_RNA) where: Base-Base interactions energy: -351.021 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.236 local terms energy: -160.485626 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -491.639897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.007345 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -128.412 Base-Backbone interact. energy: 0.692 local terms energy: -139.588450 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.367 (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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -477.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.578146 (E_RNA) where: Base-Base interactions energy: -347.178 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.649 local terms energy: -131.750479 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 2.187 (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: 473 Temperature: 1.300000 Total energy: -483.441989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.441989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573380 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -132.203 Base-Backbone interact. energy: -0.296 local terms energy: -142.155001 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.131 (S_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: 473 Temperature: 1.350000 Total energy: -458.647407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.647407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725327 (E_RNA) where: Base-Base interactions energy: -324.310 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.259 local terms energy: -136.156297 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 2.078 (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: 474 Temperature: 0.900000 Total energy: -604.648552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623991 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -176.294 Base-Backbone interact. energy: -1.270 local terms energy: -177.771140 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -46.819 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -585.961872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461279 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.112 local terms energy: -168.364673 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 1.499 (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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -548.941155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125869 (E_RNA) where: Base-Base interactions energy: -388.128 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.896 local terms energy: -161.101782 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -537.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.175102 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.128 local terms energy: -156.410420 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -515.991070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.991070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365301 (E_RNA) where: Base-Base interactions energy: -371.859 where: short stacking energy: -143.140 Base-Backbone interact. energy: 0.076 local terms energy: -144.582244 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.571 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -501.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671668 (E_RNA) where: Base-Base interactions energy: -376.821 where: short stacking energy: -136.492 Base-Backbone interact. energy: 3.079 local terms energy: -128.929823 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 1.115 (S_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: 474 Temperature: 1.200000 Total energy: -518.340486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603194 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.962 local terms energy: -145.105079 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -483.197991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.197991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848557 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.992 local terms energy: -133.698932 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -480.112589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.112589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.138146 (E_RNA) where: Base-Base interactions energy: -342.881 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.125 local terms energy: -141.132007 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 4.026 (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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -430.496920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.496920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.676388 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.230 local terms energy: -125.432740 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.681037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768293 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.834 local terms energy: -178.201713 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -578.114599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916534 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.104 local terms energy: -161.225893 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -557.075161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918254 (E_RNA) where: Base-Base interactions energy: -385.773 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.194 local terms energy: -172.950834 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 1.843 (S_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: 475 Temperature: 1.050000 Total energy: -553.595726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194889 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.645 local terms energy: -155.170780 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -523.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.940625 (E_RNA) where: Base-Base interactions energy: -374.774 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.639 local terms energy: -151.527641 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -519.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516232 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.905 local terms energy: -146.653055 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -496.753354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779444 (E_RNA) where: Base-Base interactions energy: -347.808 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.841 local terms energy: -150.129863 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 2.026 (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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -479.022232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.022232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253647 (E_RNA) where: Base-Base interactions energy: -344.853 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.085 local terms energy: -136.315548 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.231 (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: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -460.752624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.752624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.357307 (E_RNA) where: Base-Base interactions energy: -321.727 where: short stacking energy: -134.709 Base-Backbone interact. energy: -0.053 local terms energy: -142.577863 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -432.937553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.937553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.071239 (E_RNA) where: Base-Base interactions energy: -305.924 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.272 local terms energy: -128.876027 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -594.952523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.191437 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.391 local terms energy: -173.602412 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 1.239 (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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -583.547726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648046 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.144 local terms energy: -174.204413 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -559.161938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074152 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.318 local terms energy: -145.127336 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -550.404085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.404085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402072 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -178.375 Base-Backbone interact. energy: -1.498 local terms energy: -166.787913 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -543.451705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476098 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.151 local terms energy: -150.703484 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 3.024 (S_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: 476 Temperature: 1.150000 Total energy: -512.095125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.095125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.097443 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.994 local terms energy: -151.493993 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -492.832070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249820 (E_RNA) where: Base-Base interactions energy: -353.807 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.167 local terms energy: -141.275643 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -492.544210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.630155 (E_RNA) where: Base-Base interactions energy: -346.374 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.769 local terms energy: -147.486919 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.086 (S_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: 476 Temperature: 1.300000 Total energy: -468.002660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.768126 (E_RNA) where: Base-Base interactions energy: -339.948 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.452 local terms energy: -129.368119 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -439.259331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.280202 (E_RNA) where: Base-Base interactions energy: -300.910 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.117 local terms energy: -142.253308 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -596.334559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594769 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -187.819 Base-Backbone interact. energy: -1.708 local terms energy: -169.502113 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -573.091607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970123 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.869 local terms energy: -148.490045 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.879 (S_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: 477 Temperature: 1.000000 Total energy: -570.026385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.001287 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.012 local terms energy: -164.059841 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 1.975 (S_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: 477 Temperature: 1.050000 Total energy: -536.999668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.999668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510681 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.230 local terms energy: -156.672496 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -547.606510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.606510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874596 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.608 local terms energy: -142.612260 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -522.362741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.362741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972146 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.863 local terms energy: -166.645882 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -500.187587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.187587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.151010 (E_RNA) where: Base-Base interactions energy: -357.020 where: short stacking energy: -161.315 Base-Backbone interact. energy: -1.928 local terms energy: -143.202959 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 1.963 (S_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: 477 Temperature: 1.250000 Total energy: -464.322058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.322058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.678731 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.026 local terms energy: -133.431133 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -459.028166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.235124 (E_RNA) where: Base-Base interactions energy: -328.250 where: short stacking energy: -138.460 Base-Backbone interact. energy: -1.243 local terms energy: -131.741510 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 2.207 (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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -475.601195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.988131 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -136.419 Base-Backbone interact. energy: 1.272 local terms energy: -152.716720 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 2.387 (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: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -608.917759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.788022 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.991 local terms energy: -178.248984 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.783 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -579.038554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.038554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425363 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -176.014 Base-Backbone interact. energy: -0.149 local terms energy: -172.973774 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -575.872111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487115 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.029 local terms energy: -170.860792 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -542.257060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166530 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -152.551 Base-Backbone interact. energy: -1.777 local terms energy: -146.461669 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -503.254798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.254798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511711 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.382 local terms energy: -150.416665 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -509.701531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.701531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.325573 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -135.695 Base-Backbone interact. energy: -1.502 local terms energy: -143.957475 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -517.259445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.264006 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -133.903 Base-Backbone interact. energy: 0.331 local terms energy: -145.970134 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -473.636214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.788178 (E_RNA) where: Base-Base interactions energy: -339.207 where: short stacking energy: -142.809 Base-Backbone interact. energy: -1.071 local terms energy: -135.510190 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -485.810398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.002683 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -135.887 Base-Backbone interact. energy: -0.163 local terms energy: -141.670770 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 4.192 (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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -445.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.872406 (E_RNA) where: Base-Base interactions energy: -328.718 where: short stacking energy: -123.024 Base-Backbone interact. energy: -1.392 local terms energy: -116.763118 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -600.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148955 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -179.573 Base-Backbone interact. energy: -1.130 local terms energy: -167.357858 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -583.269103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762728 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.196 local terms energy: -166.898871 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -562.713908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.402991 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.457 local terms energy: -147.833813 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -553.366539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080541 (E_RNA) where: Base-Base interactions energy: -402.198 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.150 local terms energy: -153.732480 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -507.010920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.010920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.714576 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -137.172 Base-Backbone interact. energy: -1.019 local terms energy: -143.284458 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -515.332776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.115290 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.104 local terms energy: -141.918391 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 2.783 (S_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: 479 Temperature: 1.200000 Total energy: -516.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315828 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.064 local terms energy: -148.686034 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -44.386 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: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -499.080077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.080077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.535285 (E_RNA) where: Base-Base interactions energy: -365.457 where: short stacking energy: -152.252 Base-Backbone interact. energy: 1.301 local terms energy: -137.379162 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.455 (S_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: 479 Temperature: 1.300000 Total energy: -459.217978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.217978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.415973 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.025 local terms energy: -135.397443 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 3.198 (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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -426.702900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.702900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.040415 (E_RNA) where: Base-Base interactions energy: -306.494 where: short stacking energy: -126.056 Base-Backbone interact. energy: -1.971 local terms energy: -119.575433 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -588.384050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237264 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -186.062 Base-Backbone interact. energy: -0.008 local terms energy: -159.058596 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -575.353853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.603745 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.053 local terms energy: -159.400398 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -45.470 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -561.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904161 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.379 local terms energy: -150.354050 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -566.482569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813984 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.564 local terms energy: -156.291412 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -541.271789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080222 (E_RNA) where: Base-Base interactions energy: -380.240 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.412 local terms energy: -162.427999 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -509.022530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006158 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -142.748 Base-Backbone interact. energy: -2.159 local terms energy: -138.483972 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.984 (S_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: 480 Temperature: 1.200000 Total energy: -511.490728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.490728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.147039 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.256 local terms energy: -152.490702 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -474.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.595022 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -147.482 Base-Backbone interact. energy: 3.198 local terms energy: -129.731828 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -464.611743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.611743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458827 (E_RNA) where: Base-Base interactions energy: -334.605 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.867 local terms energy: -129.986871 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -441.982389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.982389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.358786 (E_RNA) where: Base-Base interactions energy: -314.169 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.351 local terms energy: -129.838519 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 2.376 (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: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -591.316296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710836 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -172.678 Base-Backbone interact. energy: -1.766 local terms energy: -166.631017 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 3.395 (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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -575.080874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149930 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.239 local terms energy: -166.685271 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -559.862053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.862053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736468 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.450 local terms energy: -164.506536 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 1.874 (S_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: 481 Temperature: 1.050000 Total energy: -555.180898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156916 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.120 local terms energy: -154.502799 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. 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: -540.858910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011201 (E_RNA) where: Base-Base interactions energy: -372.874 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.877 local terms energy: -170.259918 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 3.152 (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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -527.238972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.238972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.270949 (E_RNA) where: Base-Base interactions energy: -382.519 where: short stacking energy: -160.505 Base-Backbone interact. energy: -1.601 local terms energy: -144.151279 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -487.818429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.818429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771836 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.717 local terms energy: -145.154290 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -477.973828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.973828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.114529 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.106 local terms energy: -140.899996 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -453.883329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.883329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.334913 (E_RNA) where: Base-Base interactions energy: -322.045 where: short stacking energy: -139.284 Base-Backbone interact. energy: -0.700 local terms energy: -132.589366 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 1.452 (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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -461.566582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.738866 (E_RNA) where: Base-Base interactions energy: -337.606 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.600 local terms energy: -126.533329 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 3.172 (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: 482 Temperature: 0.900000 Total energy: -607.315848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.317274 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.281 local terms energy: -171.124929 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -580.905001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458069 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -178.163 Base-Backbone interact. energy: -0.677 local terms energy: -167.716379 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 1.553 (S_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: 482 Temperature: 1.000000 Total energy: -544.809680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752791 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.834 local terms energy: -155.451280 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 2.943 (S_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: 482 Temperature: 1.050000 Total energy: -554.992350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883000 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -162.557 Base-Backbone interact. energy: -1.859 local terms energy: -154.514670 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -528.651134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066027 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -166.139 Base-Backbone interact. energy: -1.245 local terms energy: -155.380279 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 1.415 (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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -524.603022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.603022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.005192 (E_RNA) where: Base-Base interactions energy: -368.830 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.559 local terms energy: -156.616844 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 1.402 (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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -511.432010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.447539 (E_RNA) where: Base-Base interactions energy: -364.584 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.305 local terms energy: -149.558207 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -483.296848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.296848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.286234 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.586 local terms energy: -130.017873 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -475.327762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.327762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678185 (E_RNA) where: Base-Base interactions energy: -346.955 where: short stacking energy: -131.187 Base-Backbone interact. energy: -1.994 local terms energy: -128.729385 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 2.350 (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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -460.661668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.661668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477048 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -131.947 Base-Backbone interact. energy: -0.341 local terms energy: -139.918364 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 2.815 (S_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: 483 Temperature: 0.900000 Total energy: -601.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.866602 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -185.518 Base-Backbone interact. energy: -0.685 local terms energy: -160.062968 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 1.046 (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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -591.508586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801484 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -168.111 Base-Backbone interact. energy: 0.597 local terms energy: -163.368366 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -546.576366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249769 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -171.772 Base-Backbone interact. energy: -1.312 local terms energy: -149.570391 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -539.645728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890055 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -147.492 Base-Backbone interact. energy: 1.357 local terms energy: -151.747861 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 1.244 (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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -541.748349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.748349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850280 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -166.807 Base-Backbone interact. energy: 0.028 local terms energy: -153.560593 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 2.102 (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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -504.703069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.703069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.160842 (E_RNA) where: Base-Base interactions energy: -350.679 where: short stacking energy: -145.663 Base-Backbone interact. energy: -1.177 local terms energy: -156.304778 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 3.458 (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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -493.312307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.312307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671987 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.709 local terms energy: -153.443564 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -33.992 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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -472.413247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.413247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.641336 (E_RNA) where: Base-Base interactions energy: -340.406 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.612 local terms energy: -132.622823 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 1.228 (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: 483 Temperature: 1.300000 Total energy: -471.223891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.223891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.285458 (E_RNA) where: Base-Base interactions energy: -343.428 where: short stacking energy: -125.714 Base-Backbone interact. energy: 0.455 local terms energy: -132.312214 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 4.062 (S_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: 483 Temperature: 1.350000 Total energy: -462.063489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.063489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.459105 (E_RNA) where: Base-Base interactions energy: -333.180 where: short stacking energy: -140.875 Base-Backbone interact. energy: -1.293 local terms energy: -129.986023 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -590.126339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508983 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.573 local terms energy: -164.533693 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -586.076970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.187099 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -169.204 Base-Backbone interact. energy: -1.315 local terms energy: -171.837501 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -532.039527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614045 (E_RNA) where: Base-Base interactions energy: -373.379 where: short stacking energy: -167.689 Base-Backbone interact. energy: -1.672 local terms energy: -159.563522 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -514.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.176691 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -142.203 Base-Backbone interact. energy: -1.081 local terms energy: -148.303066 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -537.160793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.160793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.835389 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -165.125 Base-Backbone interact. energy: -1.794 local terms energy: -144.992295 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 1.675 (S_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: 484 Temperature: 1.150000 Total energy: -516.457637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.208805 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.321 local terms energy: -155.394625 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 1.751 (S_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: 484 Temperature: 1.200000 Total energy: -497.201259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.201259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026700 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.621 local terms energy: -142.850750 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -491.023072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.103100 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -145.951 Base-Backbone interact. energy: -1.155 local terms energy: -136.921937 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 2.080 (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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -455.603474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.603474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.242097 (E_RNA) where: Base-Base interactions energy: -323.965 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.157 local terms energy: -134.119840 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -441.462519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.462519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717416 (E_RNA) where: Base-Base interactions energy: -318.805 where: short stacking energy: -123.424 Base-Backbone interact. energy: 0.439 local terms energy: -125.351531 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -607.293751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407097 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -171.983 Base-Backbone interact. energy: -1.233 local terms energy: -168.108451 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -41.721 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -565.874247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044766 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.021 local terms energy: -162.924703 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -581.230877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000010 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.030 local terms energy: -161.853549 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -545.241842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.914596 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -167.044 Base-Backbone interact. energy: -1.508 local terms energy: -157.387072 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -502.184141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.547719 (E_RNA) where: Base-Base interactions energy: -355.610 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.950 local terms energy: -148.987820 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 3.364 (S_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: 485 Temperature: 1.150000 Total energy: -499.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.664896 (E_RNA) where: Base-Base interactions energy: -353.757 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.988 local terms energy: -144.920361 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -36.739 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -479.943997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499667 (E_RNA) where: Base-Base interactions energy: -341.354 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.316 local terms energy: -139.830280 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -498.159491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423472 (E_RNA) where: Base-Base interactions energy: -348.921 where: short stacking energy: -143.768 Base-Backbone interact. energy: -1.266 local terms energy: -149.236928 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -462.796210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.796210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.483787 (E_RNA) where: Base-Base interactions energy: -333.528 where: short stacking energy: -139.466 Base-Backbone interact. energy: -1.543 local terms energy: -130.412206 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -446.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.637481 (E_RNA) where: Base-Base interactions energy: -319.953 where: short stacking energy: -116.418 Base-Backbone interact. energy: 0.268 local terms energy: -128.952310 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -591.558541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.558541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920500 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.872 local terms energy: -174.478280 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -572.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885984 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -183.374 Base-Backbone interact. energy: -1.810 local terms energy: -158.640848 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.410 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -576.362437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260497 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -164.939 Base-Backbone interact. energy: -1.261 local terms energy: -168.719021 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -541.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.603077 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.798 local terms energy: -159.069058 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -511.998655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.998655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.896584 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.959 local terms energy: -153.375048 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 2.898 (S_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: 486 Temperature: 1.150000 Total energy: -492.859933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.859933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139747 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.787 local terms energy: -139.489056 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 2.280 (S_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: 486 Temperature: 1.200000 Total energy: -494.576477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.623180 (E_RNA) where: Base-Base interactions energy: -352.656 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.105 local terms energy: -141.862096 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -38.745 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -472.795472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.795472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.719053 (E_RNA) where: Base-Base interactions energy: -336.911 where: short stacking energy: -142.906 Base-Backbone interact. energy: -1.671 local terms energy: -135.136226 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -452.224691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.881724 (E_RNA) where: Base-Base interactions energy: -318.166 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.409 local terms energy: -135.306432 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -475.332857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.436622 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -135.011 Base-Backbone interact. energy: -1.383 local terms energy: -125.962576 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 2.104 (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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -597.479300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051710 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -176.414 Base-Backbone interact. energy: -0.038 local terms energy: -169.678578 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 3.572 (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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -576.131847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489777 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -182.269 Base-Backbone interact. energy: -1.190 local terms energy: -163.101428 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.947 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -571.738213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.738213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389939 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.884 local terms energy: -161.309001 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -43.901 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -556.527921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307914 (E_RNA) where: Base-Base interactions energy: -395.449 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.007 local terms energy: -163.851428 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -523.518120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844405 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.521 local terms energy: -140.475651 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -482.760289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.760289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.481687 (E_RNA) where: Base-Base interactions energy: -329.008 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.741 local terms energy: -156.732711 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 3.721 (S_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: 487 Temperature: 1.200000 Total energy: -478.905021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.905021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650377 (E_RNA) where: Base-Base interactions energy: -343.399 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.673 local terms energy: -136.577538 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -496.552333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.552333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921284 (E_RNA) where: Base-Base interactions energy: -345.722 where: short stacking energy: -143.925 Base-Backbone interact. energy: -1.030 local terms energy: -150.168987 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -32.501 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -453.762065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.694913 (E_RNA) where: Base-Base interactions energy: -324.593 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.730 local terms energy: -129.371989 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -441.917169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392486 (E_RNA) where: Base-Base interactions energy: -315.307 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.433 local terms energy: -127.651867 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -608.010078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.010078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372620 (E_RNA) where: Base-Base interactions energy: -450.326 where: short stacking energy: -181.353 Base-Backbone interact. energy: 5.815 local terms energy: -165.862169 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 2.363 (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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -576.512588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536824 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -179.877 Base-Backbone interact. energy: -2.132 local terms energy: -168.517107 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -547.512646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163695 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.535 local terms energy: -169.487496 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 3.651 (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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -564.596142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868674 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.073 local terms energy: -159.420693 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.808 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -546.902335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.354985 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -151.058 Base-Backbone interact. energy: -1.130 local terms energy: -155.515806 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -511.936576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.936576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.203392 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.254 local terms energy: -144.762805 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.267 (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: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -494.091540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.091540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.148570 (E_RNA) where: Base-Base interactions energy: -349.615 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.320 local terms energy: -146.213235 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 2.057 (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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -491.495496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.495496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.221132 (E_RNA) where: Base-Base interactions energy: -348.644 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.733 local terms energy: -144.844690 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -475.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.048112 (E_RNA) where: Base-Base interactions energy: -347.665 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.322 local terms energy: -129.061572 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.980 (S_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: 488 Temperature: 1.350000 Total energy: -468.786421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.786421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.837361 (E_RNA) where: Base-Base interactions energy: -317.549 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.014 local terms energy: -152.275130 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -591.751772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024314 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.117 local terms energy: -169.203556 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -582.591012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.371900 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -177.307 Base-Backbone interact. energy: -1.228 local terms energy: -173.701251 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 1.781 (S_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: 489 Temperature: 1.000000 Total energy: -565.137660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624953 (E_RNA) where: Base-Base interactions energy: -401.154 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.301 local terms energy: -164.169202 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -43.905 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: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -566.970323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860162 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.685 local terms energy: -161.580584 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.933 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -525.008599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.008599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285857 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -151.731 Base-Backbone interact. energy: 0.315 local terms energy: -144.002918 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 3.277 (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: 489 Temperature: 1.150000 Total energy: -520.628121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412239 (E_RNA) where: Base-Base interactions energy: -363.911 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.794 local terms energy: -156.706609 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -487.509535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.509535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.607741 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.456 local terms energy: -143.368157 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 2.098 (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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -475.663451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.663451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.348707 (E_RNA) where: Base-Base interactions energy: -344.008 where: short stacking energy: -156.074 Base-Backbone interact. energy: 0.555 local terms energy: -133.896421 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -460.798536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.798536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.434437 (E_RNA) where: Base-Base interactions energy: -334.707 where: short stacking energy: -139.340 Base-Backbone interact. energy: 2.959 local terms energy: -130.685720 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -457.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.573961 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.441 local terms energy: -116.256472 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -596.101975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.101975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605997 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -178.761 Base-Backbone interact. energy: -0.093 local terms energy: -177.865951 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -580.284463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.284463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263696 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -177.067 Base-Backbone interact. energy: 0.746 local terms energy: -173.497837 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -579.836351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273738 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.511 local terms energy: -165.522938 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.776 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -574.612904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476027 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -174.005 Base-Backbone interact. energy: 0.090 local terms energy: -164.896946 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -576.818777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463249 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -164.535 Base-Backbone interact. energy: -1.446 local terms energy: -157.801444 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 2.644 (S_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: 490 Temperature: 1.150000 Total energy: -523.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771767 (E_RNA) where: Base-Base interactions energy: -369.759 where: short stacking energy: -141.444 Base-Backbone interact. energy: 1.333 local terms energy: -156.346402 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.992 (S_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: 490 Temperature: 1.200000 Total energy: -487.167995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.167995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587349 (E_RNA) where: Base-Base interactions energy: -340.819 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.179 local terms energy: -147.589829 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 1.419 (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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -458.992822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.621317 (E_RNA) where: Base-Base interactions energy: -325.140 where: short stacking energy: -118.586 Base-Backbone interact. energy: -0.930 local terms energy: -133.550654 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -459.337432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.337432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290438 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -147.901 Base-Backbone interact. energy: 0.135 local terms energy: -126.937615 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -460.801111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.801111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.790384 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.010 local terms energy: -129.207325 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -600.732194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480666 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -179.251 Base-Backbone interact. energy: -0.736 local terms energy: -169.305146 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.748 (S_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: 491 Temperature: 0.950000 Total energy: -590.683660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037508 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -194.443 Base-Backbone interact. energy: -0.246 local terms energy: -174.362289 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 2.354 (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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -563.860816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.075069 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -164.972 Base-Backbone interact. energy: -1.692 local terms energy: -148.709317 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -569.057487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311354 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.949 local terms energy: -164.448314 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.203623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812152 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -178.100 Base-Backbone interact. energy: 0.175 local terms energy: -168.560783 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -502.317512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.317512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909295 (E_RNA) where: Base-Base interactions energy: -360.036 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.709 local terms energy: -145.164047 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -503.495578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.495578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801234 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.876 local terms energy: -138.738652 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -469.872973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978869 (E_RNA) where: Base-Base interactions energy: -333.063 where: short stacking energy: -137.846 Base-Backbone interact. energy: 0.625 local terms energy: -137.540874 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -32.866 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -472.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.066075 (E_RNA) where: Base-Base interactions energy: -346.840 where: short stacking energy: -145.228 Base-Backbone interact. energy: -2.193 local terms energy: -125.032337 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 1.252 (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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -448.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.603199 (E_RNA) where: Base-Base interactions energy: -336.173 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.196 local terms energy: -113.233891 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -592.145087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523979 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.051 local terms energy: -171.868260 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 1.379 (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: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -584.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257946 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -188.585 Base-Backbone interact. energy: -0.014 local terms energy: -167.699026 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -568.964962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704186 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.861 local terms energy: -155.423833 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -562.528582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196623 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.394 local terms energy: -162.702610 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -526.660765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.823681 (E_RNA) where: Base-Base interactions energy: -366.489 where: short stacking energy: -154.369 Base-Backbone interact. energy: -2.456 local terms energy: -159.878869 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 2.163 (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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -507.460093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.460093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.193800 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -146.712 Base-Backbone interact. energy: 0.402 local terms energy: -147.077213 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -490.009215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.009215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450890 (E_RNA) where: Base-Base interactions energy: -348.233 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.743 local terms energy: -141.474946 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -28.046 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -498.436251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.436251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.324723 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.427 local terms energy: -130.164010 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -452.903603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.903603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.193553 (E_RNA) where: Base-Base interactions energy: -311.060 where: short stacking energy: -131.515 Base-Backbone interact. energy: -0.979 local terms energy: -141.154606 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -35.668 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: 492 Temperature: 1.350000 Total energy: -455.431996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.431996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.036458 (E_RNA) where: Base-Base interactions energy: -340.430 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.407 local terms energy: -116.199658 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -581.055406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860149 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.165 local terms energy: -173.902612 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -572.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848469 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.167 local terms energy: -155.451870 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -557.985144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.013828 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -162.147 Base-Backbone interact. energy: -1.357 local terms energy: -171.625009 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 2.029 (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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -548.915703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.915703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514786 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -151.379 Base-Backbone interact. energy: -1.731 local terms energy: -159.145294 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -549.211859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984793 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.878 local terms energy: -151.218050 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -525.685978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.685978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799843 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.412 local terms energy: -154.918673 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -37.977 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -486.199657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.199657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.591190 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -134.021 Base-Backbone interact. energy: 1.414 local terms energy: -137.979143 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 1.392 (S_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: 493 Temperature: 1.250000 Total energy: -500.700021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.700021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920409 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.700 local terms energy: -151.079428 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 2.220 (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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -454.982645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.982645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891909 (E_RNA) where: Base-Base interactions energy: -323.266 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.278 local terms energy: -134.347531 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -448.899454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.486676 (E_RNA) where: Base-Base interactions energy: -321.667 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.548 local terms energy: -127.271852 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -28.359 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: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -592.556551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875450 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.906 local terms energy: -170.108124 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -575.627215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118208 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.160 local terms energy: -165.097121 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 2.491 (S_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: 494 Temperature: 1.000000 Total energy: -563.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361715 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.067 local terms energy: -170.220704 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 1.275 (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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -537.146237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419777 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -168.003 Base-Backbone interact. energy: -1.464 local terms energy: -151.719299 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 2.274 (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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -509.779628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.779628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844429 (E_RNA) where: Base-Base interactions energy: -362.152 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.628 local terms energy: -147.063737 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -32.000 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: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -496.943620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.943620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.264084 (E_RNA) where: Base-Base interactions energy: -352.354 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.605 local terms energy: -146.305148 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 2.320 (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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -498.122290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517394 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.656 local terms energy: -134.922362 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -479.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685023 (E_RNA) where: Base-Base interactions energy: -343.530 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.376 local terms energy: -137.779050 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -461.572769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.572769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.782730 (E_RNA) where: Base-Base interactions energy: -326.761 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.649 local terms energy: -135.373006 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 1.210 (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: 494 Temperature: 1.350000 Total energy: -457.889603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.889603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.662213 (E_RNA) where: Base-Base interactions energy: -331.255 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.844 local terms energy: -128.562906 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -592.396827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802860 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.165 local terms energy: -181.062404 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -47.120 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -591.630823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120064 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -173.031 Base-Backbone interact. energy: -1.112 local terms energy: -173.149924 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 2.489 (S_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: 495 Temperature: 1.000000 Total energy: -565.544011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.544011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345819 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.009 local terms energy: -167.146456 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -531.718706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934626 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.186 local terms energy: -156.841206 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.206 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: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -539.624061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.624061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827805 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -151.429 Base-Backbone interact. energy: -1.182 local terms energy: -155.047257 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -529.601811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.601811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649331 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.879 local terms energy: -161.456599 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -499.330754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.330754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.742961 (E_RNA) where: Base-Base interactions energy: -362.041 where: short stacking energy: -153.913 Base-Backbone interact. energy: 1.199 local terms energy: -140.901051 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -470.087583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.087583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.161398 (E_RNA) where: Base-Base interactions energy: -340.995 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.160 local terms energy: -130.006363 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -474.929606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.929606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.312883 (E_RNA) where: Base-Base interactions energy: -331.426 where: short stacking energy: -145.935 Base-Backbone interact. energy: 0.278 local terms energy: -145.164802 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -466.250883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.250883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.825935 (E_RNA) where: Base-Base interactions energy: -340.015 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.073 local terms energy: -126.738094 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -36.428 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: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -608.414401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.414401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514662 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -187.575 Base-Backbone interact. energy: -0.058 local terms energy: -174.798452 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -44.620 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -586.738221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.006890 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.078 local terms energy: -164.983769 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 2.269 (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: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -571.018437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142195 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.291 local terms energy: -155.024242 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 3.124 (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: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -526.866810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983987 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -156.798 Base-Backbone interact. energy: 0.693 local terms energy: -151.658001 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -551.308924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482296 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.838 local terms energy: -166.093830 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 2.173 (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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -515.430609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.820473 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -152.255 Base-Backbone interact. energy: -2.108 local terms energy: -149.750133 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -481.039761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.039761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458261 (E_RNA) where: Base-Base interactions energy: -354.498 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.486 local terms energy: -126.474394 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -37.415 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: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -476.487280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.029057 (E_RNA) where: Base-Base interactions energy: -332.905 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.035 local terms energy: -146.089036 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 2.542 (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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -477.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.690227 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -143.118 Base-Backbone interact. energy: 0.307 local terms energy: -135.346553 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -40.599 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -470.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280223 (E_RNA) where: Base-Base interactions energy: -345.162 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.356 local terms energy: -124.762005 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.489 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: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -587.601469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885103 (E_RNA) where: Base-Base interactions energy: -427.498 where: short stacking energy: -175.045 Base-Backbone interact. energy: -1.118 local terms energy: -159.268826 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -584.761418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283402 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.345 local terms energy: -174.791370 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -564.620719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.620719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633859 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.355 local terms energy: -162.292944 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 3.013 (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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -535.945601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498482 (E_RNA) where: Base-Base interactions energy: -385.917 where: short stacking energy: -155.447 Base-Backbone interact. energy: -1.826 local terms energy: -153.755130 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -521.474324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900952 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.776 local terms energy: -156.079892 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -38.757 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: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -536.522506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.024317 (E_RNA) where: Base-Base interactions energy: -380.673 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.540 local terms energy: -157.810736 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -483.586274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.586274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.070815 (E_RNA) where: Base-Base interactions energy: -337.183 where: short stacking energy: -140.293 Base-Backbone interact. energy: -1.096 local terms energy: -145.791697 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -468.915667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.915667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.720209 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.265 local terms energy: -140.769014 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -462.961675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.593768 (E_RNA) where: Base-Base interactions energy: -333.530 where: short stacking energy: -123.234 Base-Backbone interact. energy: -1.274 local terms energy: -131.789849 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -442.586240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.586240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.560388 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -119.411 Base-Backbone interact. energy: -0.368 local terms energy: -123.533623 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -590.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.810176 (E_RNA) where: Base-Base interactions energy: -417.868 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.230 local terms energy: -173.712219 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. 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: -582.204222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.204222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315082 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.294 local terms energy: -161.748379 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 2.111 (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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -560.855839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.270326 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -162.358 Base-Backbone interact. energy: -1.315 local terms energy: -153.087000 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 2.414 (S_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: 498 Temperature: 1.050000 Total energy: -552.586167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.586167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353431 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.426 local terms energy: -163.004326 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 1.767 (S_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: 498 Temperature: 1.100000 Total energy: -535.464639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.717842 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.204 local terms energy: -156.681949 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 2.253 (S_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: 498 Temperature: 1.150000 Total energy: -511.374171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.374171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.656133 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.112 local terms energy: -138.740939 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -490.098247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.098247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790964 (E_RNA) where: Base-Base interactions energy: -339.633 where: short stacking energy: -142.343 Base-Backbone interact. energy: -1.594 local terms energy: -150.564670 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -494.659271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.454393 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -145.620 Base-Backbone interact. energy: -1.411 local terms energy: -150.621442 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 1.795 (S_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: 498 Temperature: 1.300000 Total energy: -473.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.644958 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -149.057 Base-Backbone interact. energy: 1.067 local terms energy: -127.606359 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 1.458 (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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -454.661652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826238 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.600 local terms energy: -119.777895 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -582.579695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612637 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.342 local terms energy: -168.116907 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 2.033 (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: 499 Temperature: 0.950000 Total energy: -585.687847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961550 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -162.680 Base-Backbone interact. energy: -1.651 local terms energy: -161.007622 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -576.074675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097554 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -176.888 Base-Backbone interact. energy: 0.004 local terms energy: -170.154889 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -530.986838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.986838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299434 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -146.826 Base-Backbone interact. energy: -1.367 local terms energy: -160.156775 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -41.313 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: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -572.809609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.962685 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.654 local terms energy: -163.642431 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -504.694185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.694185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.767274 (E_RNA) where: Base-Base interactions energy: -363.930 where: short stacking energy: -140.128 Base-Backbone interact. energy: -1.210 local terms energy: -141.627336 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 2.073 (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: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -495.755740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.755740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.663142 (E_RNA) where: Base-Base interactions energy: -353.645 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.878 local terms energy: -144.139728 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 2.907 (S_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: 499 Temperature: 1.250000 Total energy: -482.809837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.809837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590673 (E_RNA) where: Base-Base interactions energy: -346.952 where: short stacking energy: -146.481 Base-Backbone interact. energy: 0.175 local terms energy: -138.813402 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 2.781 (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: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -472.890588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.890588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.899247 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -143.712 Base-Backbone interact. energy: -1.764 local terms energy: -129.409329 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -445.302192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.662249 (E_RNA) where: Base-Base interactions energy: -315.788 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.611 local terms energy: -131.263238 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 2.360 (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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -594.035930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710833 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -176.923 Base-Backbone interact. energy: -0.011 local terms energy: -172.696159 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -580.466877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108776 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.485 local terms energy: -168.471568 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -555.230643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025401 (E_RNA) where: Base-Base interactions energy: -400.732 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.459 local terms energy: -160.834229 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -527.599533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116253 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -150.756 Base-Backbone interact. energy: 1.130 local terms energy: -166.330146 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 2.517 (S_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: 500 Temperature: 1.100000 Total energy: -561.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898484 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -162.498 Base-Backbone interact. energy: -1.295 local terms energy: -156.607445 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 1.728 (S_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: -505.508819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.508819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.438137 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.529 local terms energy: -148.320605 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.929 (S_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: 500 Temperature: 1.200000 Total energy: -497.579034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611488 (E_RNA) where: Base-Base interactions energy: -350.430 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.051 local terms energy: -150.130256 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -498.401991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.401991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179932 (E_RNA) where: Base-Base interactions energy: -352.973 where: short stacking energy: -149.389 Base-Backbone interact. energy: 1.207 local terms energy: -148.414133 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -474.744216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.984553 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.438 local terms energy: -137.262118 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.099 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -449.021236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.021236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.535639 (E_RNA) where: Base-Base interactions energy: -304.979 where: short stacking energy: -118.657 Base-Backbone interact. energy: -1.573 local terms energy: -142.983645 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -33.441 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -589.116851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390646 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.442 local terms energy: -170.208327 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -562.902979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.739599 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.377 local terms energy: -164.523198 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. 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: -575.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.143886 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.580 local terms energy: -162.559866 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -546.397785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.397785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094792 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.540 local terms energy: -159.683125 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 1.697 (S_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: 501 Temperature: 1.100000 Total energy: -520.331929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.856807 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.552 local terms energy: -159.092277 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 1.525 (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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -502.104852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.104852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.920794 (E_RNA) where: Base-Base interactions energy: -352.825 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.840 local terms energy: -150.255772 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 1.816 (S_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: 501 Temperature: 1.200000 Total energy: -494.520318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.265889 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -138.808 Base-Backbone interact. energy: 0.420 local terms energy: -140.920999 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -503.049392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.049392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716834 (E_RNA) where: Base-Base interactions energy: -374.988 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.689 local terms energy: -129.039242 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -487.558569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.671993 (E_RNA) where: Base-Base interactions energy: -326.868 where: short stacking energy: -139.495 Base-Backbone interact. energy: -1.824 local terms energy: -160.980098 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 2.113 (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: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -462.991370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.991370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.514908 (E_RNA) where: Base-Base interactions energy: -353.968 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.379 local terms energy: -110.167903 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23643403 moves confirmed later: 25882275 all moves confirmed: 49525678 percent of confirmed moves: 6.190710 current total energy: -565.495093 recalc. total energy: -565.495093 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 24626028 moves confirmed later: 27129905 all moves confirmed: 51755933 percent of confirmed moves: 6.469492 current total energy: -506.975246 recalc. total energy: -506.975246 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23381102 moves confirmed later: 25557982 all moves confirmed: 48939084 percent of confirmed moves: 6.117386 current total energy: -517.576116 recalc. total energy: -517.576116 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 24240518 moves confirmed later: 26684366 all moves confirmed: 50924884 percent of confirmed moves: 6.365610 current total energy: -503.897716 recalc. total energy: -503.897716 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 22601295 moves confirmed later: 24541421 all moves confirmed: 47142716 percent of confirmed moves: 5.892840 current total energy: -460.190081 recalc. total energy: -460.190081 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23678346 moves confirmed later: 26031587 all moves confirmed: 49709933 percent of confirmed moves: 6.213742 current total energy: -462.297861 recalc. total energy: -462.297861 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 23298472 moves confirmed later: 25423545 all moves confirmed: 48722017 percent of confirmed moves: 6.090252 current total energy: -423.768277 recalc. total energy: -423.768277 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23187212 moves confirmed later: 25346319 all moves confirmed: 48533531 percent of confirmed moves: 6.066691 current total energy: -430.206822 recalc. total energy: -430.206822 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 24079428 moves confirmed later: 26490220 all moves confirmed: 50569648 percent of confirmed moves: 6.321206 current total energy: -437.681426 recalc. total energy: -437.681426 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 22971495 moves confirmed later: 25037044 all moves confirmed: 48008539 percent of confirmed moves: 6.001067 current total energy: -411.126784 recalc. total energy: -411.126784 out arg RESULTS//1/CT-02737963_01 Time of doing 8000000 iterations: 7020.440 seconds